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ACROSORGANICS-ZINC00152274

 MMsINC code: MMs00004565
Type: Neutral
Formula: C7H4ClNS
SMILES:   Clc1sc2c(n1)cccc2
InChI:   InChI=1/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.635 g/mol  logS: -3.40602  SlogP: 2.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41459e-07  Sterimol/B1: 2.18275  Sterimol/B2: 2.18725  Sterimol/B3: 3.12537
  Sterimol/B4: 4.75357  Sterimol/L: 10.9517 
 
 Surface and Volume Properties
  Accessible surface: 323.985  Positive charged surface: 110.916  Negative charged surface: 213.069  Volume: 141.125
  Hydrophobic surface: 289.611  Hydrophilic surface: 34.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.