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ACROSORGANICS-ZINC02655580

 MMsINC code: MMs00014957
Type: Neutral
Formula: C7H4ClNOS
SMILES:   Clc1cc2OC(=S)Nc2cc1
InChI:   InChI=1/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.634 g/mol  logS: -4.13161  SlogP: 2.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00708e-07  Sterimol/B1: 2.33116  Sterimol/B2: 2.33484  Sterimol/B3: 3.06067
  Sterimol/B4: 4.78997  Sterimol/L: 12.2203 
 
 Surface and Volume Properties
  Accessible surface: 339.923  Positive charged surface: 121.99  Negative charged surface: 217.934  Volume: 150
  Hydrophobic surface: 206.915  Hydrophilic surface: 133.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.