Molecule Details

MIC-UNK-4e776895-1 View Submission
Cc1ccncc1C1c2ncccc2C(c2cccc(Cl)c2)[S+]1[O-]
Molecular Properties
SMILES:
Cc1ccncc1C1c2ncccc2C(c2cccc(Cl)c2)[S+]1[O-]
MW: 354.06
Fraction sp3: 0.16
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 48.84
cLogP: 4.38
Covalent Warhead: ✗
Covalent Fragment: ✗

charged oxygen or sulfur atoms

Cations

Filter22_sulfonium_salt

quaternary

Tri_Pentavalent_S

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

View

Cc1ccncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-2
0.577

View
Cc1cc(O)ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-5
0.416

View
Cc1[nH]ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-4
0.378

View
Cc1onc2c1C(c1cccc(Cl)c1)[S+]([O-])C2c1cncc2ccccc12

MIC-UNK-4e776895-3
0.371

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.345

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.337

View
Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.311

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.308

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.308

View
Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.304

View
Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.295

View
Cc1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

MAK-UNK-6ca90168-24
0.291

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.286

View
O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.286

View
Cc1ccncc1N1CC(OCCc2ncnc3[nH]nnc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-3
0.281

View
O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.281

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.280

View
Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.277

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.276

View
Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.273

View
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1

JAN-GHE-83b26c96-21
0.267

View
COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.267

View
COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.265

View
COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.265

View
Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-4
0.264

View
O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.264

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.264

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.264

View
Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.264

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.264

View
Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.261

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.261

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.261

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.261

View
Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.260

View
Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.260

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.260

View
Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.258

View
Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.258

View
NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.258

View
NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.258

View
Cc1ccncc1NC(=O)C(C)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-18
0.256

View
Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-17
0.256

View
Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-10
0.256

View
Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-22
0.256

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.256

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.256

View
Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.255

View
Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.255

View
NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.255

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.253

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.253

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.253

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.253

View
Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.253

View
Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.253

View
Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.253

View
Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-2
0.253

View
Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.253

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.253

View
Cc1ccncc1OCCNC(=O)C(C)(C)c1cccc(Cl)c1

WIL-UNI-2e73223c-4
0.253

View
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.253

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.250

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.250

View
Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.250

View
Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.250

View
CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-5
0.250

View
Cc1ccncc1CC1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-17
0.250

View
CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.250

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.250

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.250

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.245

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.245

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.245

View
Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.245

View
Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.245

View
Cc1ccncc1NC(=O)C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-4
0.243

View
O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.243

View
Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.242

View
Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.242

View
Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.242

View
CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

BAR-COM-0f94fc3d-38
0.242

View
COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.242

View
COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.241

View
Cc1ccncc1NC(=O)Cc1cccc(OCc2cccc(Cl)c2)n1

RIT-AID-a492ba81-1
0.241

View
CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.240

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.240

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.240

View
Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.240

View
Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.240

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.239

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.238

View
Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.238

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.238

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.238

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.238

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.238

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.238

View
Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.238

View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.238

View

Discussion:

Contributor: Michal K - Fri, 05 Jun 2020 10:58:37 +0000