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PUBCHEM-ZINC02515975

 MMsINC code: MMs02891445
Type: Neutral
Formula: C9H7ClS
SMILES:   ClCc1c2c(sc1)cccc2
InChI:   InChI=1/C9H7ClS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.674 g/mol  logS: -3.62415  SlogP: 3.9065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0371687  Sterimol/B1: 2.13874  Sterimol/B2: 2.44087  Sterimol/B3: 3.62059
  Sterimol/B4: 6.03982  Sterimol/L: 10.3041 
 
 Surface and Volume Properties
  Accessible surface: 352.029  Positive charged surface: 138.531  Negative charged surface: 208.807  Volume: 164
  Hydrophobic surface: 275.736  Hydrophilic surface: 76.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.