Molecule Details

SEL-UNI-cd366922-3 View Submission
NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1
Molecular Properties
SMILES:
NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1
MW: 405.929
Fraction sp3: 0.6
HBA: 5
HBD: 3
Rotatable Bonds: 3
TPSA: 118.36
cLogP: 1.2349
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Filter20_hydrazine

acyl hydrazine

Hetero_hetero

hydrazine

Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

View

O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.397

View
CNC(=O)CCc1nn(C)c(-c2ccc(C(=O)NNC(=O)CCl)s2)c1Cl

JOH-PRI-13d3b0af-1
0.245

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

JOK-SYG-ac99ed27-1
0.235

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.229

View
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63
0.224

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NS(=O)(=O)CCc1cccc2sc(C3CC4CC3N(C(=O)CCl)C4)nc12

MAK-UNK-10799360-13
0.221

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.218

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.218

View
NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.216

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NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.214

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NS(=O)(=O)c1cc2c(cc1C(F)F)CCN(CC1CCN(C(=O)CCl)CC1)C2

STU-CHA-814c6126-1
0.211

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.211

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.211

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NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2

PED-UNI-d0b586b3-1
0.210

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.209

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.209

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NS(=O)(=O)c1cc2c(cc1C(F)F)CCN(CC1CC3CC1CN3C(=O)CCl)C2

MAK-UNK-10799360-9
0.209

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O=C(CCl)N1CCN(C(=O)c2cscc2Cl)CC1

SAD-SAT-1b030f84-5
0.207

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NS(=O)(=O)C1CCc2cc(C34CC(c5ccccc53)N(C(=O)CCl)C4)ccc2C1

MAK-UNK-ec98eaf6-27
0.207

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.206

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CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

MAR-TRE-fffca54f-88
0.204

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NS(=O)(=O)c1ccc2ccc(NC3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-ec98eaf6-36
0.204

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.202

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.202

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-3
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.200

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-90d0606b-6
0.198

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.198

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.198

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1

NIM-UNI-310206f0-70
0.196

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CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-5
0.196

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.196

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NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12

TAM-UNI-c140e31a-18
0.195

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-10799360-7
0.195

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NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.195

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.194

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.194

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-09bcc2f6-1
0.194

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.194

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.194

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CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1

MAR-TRE-fd17a9b8-64
0.194

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.194

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.194

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O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.193

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.193

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.193

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NCC1CCc2nc(C3CC4CC3N(C(=O)CCl)C4)sc2C1

MAK-UNK-90d0606b-5
0.193

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CC(C)N(Cc1ccc(-c2ccccc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-16
0.193

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

DAV-CRI-14a23e73-2
0.192

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.192

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

MAR-TRE-6a44bbf2-31
0.192

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

MAR-TRE-6a44bbf2-49
0.192

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

MAK-UNK-7c9d1431-7
0.192

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.192

View
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.192

View
O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.192

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

MAK-UNK-7c9d1431-5
0.192

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1

SAD-SAT-9a6c5cf3-6
0.191

View
CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.191

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NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2C1c1cccs1

RED-RED-10c9212c-51
0.190

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.190

View
NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-6
0.190

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NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-8
0.190

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.189

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.189

View
CS(=O)(=O)N(C[C@H]1CCN2c3cc(S(N)(=O)=O)ccc3CC[C@@H]2C1)C1=CCC([C@H](O)N2CCSCC2)=C1NC(=O)CCl

STE-NAN-bafe64f0-3
0.189

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

SAD-SAT-65574d3f-2
0.188

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

MAR-TRE-6a44bbf2-73
0.188

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O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-6a44bbf2-22
0.188

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

DAV-CRI-14a23e73-1
0.188

View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAK-UNK-7c9d1431-26
0.188

View
O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1

WAR-XCH-bdd24732-24
0.188

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.188

View
NS(=O)(=O)CC(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-1b030f84-8
0.188

View
NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.188

View
Cc1ccncc1NC(=O)CCC1(N)c2cc(S(N)(=O)=O)ccc2CCC1CCN[SH](=O)=O

YUE-FRA-7d798063-1
0.188

View
O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.188

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.187

View
NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-8
0.186

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.186

View
O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.186

View
Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-3bfdcef2-1
0.186

View
CNC(=O)CCc1nn(C)c2c1CCN1CC(C(=O)NNC(=O)CCl)SC21

JOH-PRI-13a2d501-1
0.186

View
O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.186

View
N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.186

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.186

View
O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.185

View
CC(C#N)S(=O)(=O)Nc1ccnc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)c1

MAK-UNK-c74072e5-6
0.185

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.185

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O=C(CCl)N1CCN(S(=O)(=O)C2=CCS(O)=C2)CC1

MAK-UNK-d4768348-8
0.185

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O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.185

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.185

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.184

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NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.184

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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.184

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.184

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.184

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.184

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.184

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.184

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Discussion:

Contributor: Selena & Mark, University of Leeds - Fri, 03 Apr 2020 11:25:54 +0000