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CHEMBRIDGE-ZINC04996161

 MMsINC code: MMs00823825
Type: Neutral
Formula: C17H12ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O
InChI:   InChI=1/C17H12ClNO2S2/c1-2-9-19-16(20)15(23-17(19)22)10-11-7-8-14(21-11)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -7.61522  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581378  Sterimol/B1: 2.44549  Sterimol/B2: 2.65872  Sterimol/B3: 4.47516
  Sterimol/B4: 8.0209  Sterimol/L: 15.1994 
 
 Surface and Volume Properties
  Accessible surface: 569.329  Positive charged surface: 251.807  Negative charged surface: 317.522  Volume: 315
  Hydrophobic surface: 393.53  Hydrophilic surface: 175.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.