Molecule Details

LIZ-THE-57c545eb-1 View Submission
CCN(CC)c1ccc(S(N)(=O)=O)cc1
Molecular Properties
SMILES:
CCN(CC)c1ccc(S(N)(=O)=O)cc1
MW: 228.317
Fraction sp3: 0.4
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 63.4
cLogP: 1.1802
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-1991150
Mcule: MCULE-3172922193

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.385

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.378

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CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.378

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.365

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C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.349

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.341

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.340

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CN(C)c1cccc(S(N)(=O)=O)c1

MAK-UNK-53da93bf-5
0.333

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.333

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.323

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.311

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.308

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.304

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.300

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.300

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Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-56
0.300

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.300

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.300

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CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.298

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.296

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CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.295

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.294

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.294

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CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-39
0.293

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.293

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-5
0.292

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Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-4
0.292

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.292

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NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.288

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.288

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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-19
0.286

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.286

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-a2b2ab0e-1
0.280

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-5e5c1c3e-2
0.280

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Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.277

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.273

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.270

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.270

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Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.270

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Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.270

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Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-63
0.269

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.267

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.267

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CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.266

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.263

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CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.262

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Cc1cccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-6
0.261

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.259

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.257

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.255

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NC(=O)Cc1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-4
0.254

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.254

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Cc1ccncc1SCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-38
0.254

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CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.250

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NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-6
0.250

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NS(=O)(=O)c1ccc(N2CCC(N3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-12
0.250

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Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

GER-UNI-05c7e912-1
0.250

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.250

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.246

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Cl)s1

WAR-XCH-b6889685-2
0.246

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.246

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.246

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.246

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.246

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NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.246

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.246

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NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.246

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.243

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.243

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Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.242

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CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-2
0.242

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.242

View
CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12

ANT-OPE-47f3bb65-4
0.242

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.242

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.242

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-11
0.241

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.239

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.237

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Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-27
0.235

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.234

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NS(=O)(=O)c1ccc(N2CCC(CN3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-21
0.234

View
NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-15
0.233

View
NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.233

View
C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-5
0.232

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.232

View
CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.232

View
N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1

ANG-FNM-4baa7e20-1
0.231

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.230

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.230

View
NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.230

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1

WAR-XCH-b72a1bbc-5
0.230

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.230

View
NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.230

View
N#Cc1ccc(SCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-34
0.229

View
CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.227

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NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-43
0.227

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NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-33
0.227

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Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.227

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CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-2
0.226

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NS(=O)(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-11
0.226

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Discussion:

Contributor: Liz Morris, The Francis Crick Institute - Thu, 26 Mar 2020 15:33:05 +0000