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ACROSORGANICS-ZINC02504559

 MMsINC code: MMs00013677
Type: Neutral
Formula: C6H5ClOS
SMILES:   ClC(=O)c1sccc1C
InChI:   InChI=1/C6H5ClOS/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.624 g/mol  logS: -2.47817  SlogP: 2.43552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039143  Sterimol/B1: 2.13869  Sterimol/B2: 2.24334  Sterimol/B3: 2.50438
  Sterimol/B4: 6.35165  Sterimol/L: 9.12801 
 
 Surface and Volume Properties
  Accessible surface: 307.695  Positive charged surface: 103.267  Negative charged surface: 204.428  Volume: 132.5
  Hydrophobic surface: 204.635  Hydrophilic surface: 103.06
 
 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.