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ACROSORGANICS-ZINC00035873

 MMsINC code: MMs00002894
Type: Neutral
Formula: C6H5ClOS
SMILES:   Clc1sc(cc1)C(=O)C
InChI:   InChI=1/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.624 g/mol  logS: -2.54937  SlogP: 2.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229797  Sterimol/B1: 2.37481  Sterimol/B2: 2.3753  Sterimol/B3: 3.51328
  Sterimol/B4: 4.1107  Sterimol/L: 10.551 
 
 Surface and Volume Properties
  Accessible surface: 314.866  Positive charged surface: 110.718  Negative charged surface: 204.148  Volume: 134.125
  Hydrophobic surface: 274.266  Hydrophilic surface: 40.6
 
 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.