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OAKWOOD-ZINC04242332

 MMsINC code: MMs02548530
Type: Neutral
Formula: C10H6ClNOS
SMILES:   Clc1cc(ccc1)C(=O)c1sccn1
InChI:   InChI=1/C10H6ClNOS/c11-8-3-1-2-7(6-8)9(13)10-12-4-5-14-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.683 g/mol  logS: -2.89343  SlogP: 3.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190845  Sterimol/B1: 2.21453  Sterimol/B2: 2.55097  Sterimol/B3: 3.00587
  Sterimol/B4: 5.73008  Sterimol/L: 13.123 
 
 Surface and Volume Properties
  Accessible surface: 396.428  Positive charged surface: 164.538  Negative charged surface: 231.891  Volume: 187.625
  Hydrophobic surface: 331.413  Hydrophilic surface: 65.015
 
 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.