Molecule Details

JON-UIO-82a15e73-2 View Submission
CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1
Molecular Properties
SMILES:
CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1
MW: 320.13
Fraction sp3: 0.2
HBA: 5
HBD: 4
Rotatable Bonds: 5
TPSA: 110.24
cLogP: 1.37
Covalent Warhead: ✗
Covalent Fragment: ✗

hydrazine

aniline

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Filter20_hydrazine

aniline

acyclic N-,=N and not N bound to carbonyl or sulfone

Hetero_hetero

hydrazine

analine

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

DAV-CRI-14a23e73-1

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

EDJ-MED-8698005e-1
0.449

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

JON-UIO-d28d79fe-5
0.444

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

EDJ-MED-f073a5ff-2
0.437

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

EDJ-MED-f073a5ff-1
0.425

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

DAV-CRI-14a23e73-1
0.425

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

JON-UIO-82a15e73-5
0.406

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

JON-UIO-82a15e73-3
0.397

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CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-4
0.388

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

JON-UIO-d28d79fe-6
0.377

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

JON-UIO-d28d79fe-7
0.359

View
CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.356

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NCC(NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-9
0.346

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

WAR-XCH-b72a1bbc-3
0.339

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

WAR-XCH-b72a1bbc-2
0.322

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NS(=O)(=O)c1ccc(-c2cc(F)cc(CNC(=O)CF)c2)cc1

JON-UIO-82a15e73-10
0.312

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

JON-UIO-d28d79fe-4
0.310

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C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.287

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

IND-SYN-5e5c1c3e-1
0.273

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

IND-SYN-a2b2ab0e-2
0.273

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

IND-SYN-830dcead-1
0.273

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

WAR-XCH-b6889685-47
0.272

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

WAR-XCH-b6889685-23
0.264

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

WAR-XCH-b72a1bbc-4
0.261

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

JON-UIO-82a15e73-12
0.259

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

LIZ-THE-6efed59f-3
0.259

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

MAT-POS-7dfc56d9-1
0.258

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

IND-SYN-5e5c1c3e-2
0.258

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

IND-SYN-a2b2ab0e-1
0.258

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.256

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CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.253

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Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O

DAV-CRI-14a23e73-4
0.253

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N=Cc1ccc(-c2cc(F)cc(S(N)(=O)=O)c2)cc1

JON-UIO-82a15e73-11
0.250

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

AAR-POS-d2a4d1df-15
0.250

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.247

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

LIZ-THE-6efed59f-2
0.246

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

AAR-POS-0daf6b7e-45
0.242

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

LIZ-THE-6efed59f-1
0.242

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

LIZ-THE-57c545eb-1
0.242

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

WAR-XCH-b6889685-49
0.241

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.241

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

WAR-XCH-b6889685-53
0.236

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

JON-UIO-d28d79fe-8
0.235

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

MAR-TRE-f5c2d31c-72
0.235

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.231

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

SIM-DEM-5935bd74-7
0.231

View
Cc1cc(Cl)cc(-c2ccc(S(=O)(=O)O)cc2)c1

JON-UIO-82a15e73-8
0.229

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NS(=O)(=O)c1ccc(F)c(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-15
0.227

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.227

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

LIZ-THE-d3ff4653-2
0.225

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

WAR-XCH-b6889685-25
0.225

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.224

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.223

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

GER-UNI-05c7e912-1
0.222

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Cc1ccc(-c2cc(F)cc(S(=O)(=O)NF)c2)cc1

JON-UIO-d28d79fe-2
0.222

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CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.222

View
CC(NC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1)c1ccc(Cl)cc1

WIL-UNI-1faa9b10-24
0.221

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

WAR-XCH-b72a1bbc-48
0.221

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

LIZ-THE-d3ff4653-1
0.221

View
C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.220

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

WAR-XCH-b6889685-62
0.220

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

LOR-NEU-c8f11034-6
0.217

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

WAR-XCH-b6889685-64
0.217

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

WAR-XCH-b6889685-54
0.216

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.216

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

MAR-TRE-6a44bbf2-73
0.214

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

SAD-SAT-65574d3f-2
0.214

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

WAR-XCH-b72a1bbc-43
0.214

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.213

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

WAR-XCH-b6889685-56
0.212

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NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.212

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

WAR-XCH-b72a1bbc-9
0.211

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

WAR-XCH-b6889685-57
0.210

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

WAR-XCH-b72a1bbc-1
0.209

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.209

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-1
0.208

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

WAR-XCH-b6889685-59
0.207

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

WAR-XCH-b72a1bbc-17
0.207

View
Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.207

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

GAB-REV-df64cf17-17
0.207

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.207

View
CCc1ccc(-c2noc(C(C)NC(=O)C(=O)NC(C)c3ccc(S(=O)(=O)NC)cc3)n2)cc1

VIJ-CYC-1a381570-6
0.206

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

WAR-XCH-b72a1bbc-39
0.205

View
C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.205

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

JAN-GHE-1d98ec1c-10
0.205

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

SAD-SAT-1f400d17-7
0.203

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

SIM-DEM-5935bd74-2
0.203

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

WIL-LEE-23e8b574-7
0.203

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

WAR-XCH-b6889685-15
0.202

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

IND-SYN-8f867502-2
0.200

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.200

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

WAR-XCH-b6889685-58
0.200

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

WAR-XCH-b6889685-27
0.198

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

MAR-TRE-a3327163-68
0.198

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

SIM-DEM-5935bd74-4
0.198

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-058869ff-1
0.197

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

WAR-XCH-b72a1bbc-11
0.197

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

WAR-XCH-b72a1bbc-23
0.197

View
CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-3
0.197

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Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.197

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

MAK-UNK-53da93bf-5
0.197

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Discussion:

Contributor: Jonas Verhellen, UiO - Mon, 20 Jul 2020 12:02:12 +0000