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PUBCHEM-ZINC05889331

 MMsINC code: MMs03430892
Type: Neutral
Formula: C9H11ClOS2
SMILES:   Clc1ccc(OCC(S)CS)cc1
InChI:   InChI=1/C9H11ClOS2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,12-13H,5-6H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.771 g/mol  logS: -4.14647  SlogP: 2.947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472339  Sterimol/B1: 2.46232  Sterimol/B2: 2.90623  Sterimol/B3: 3.08675
  Sterimol/B4: 5.4535  Sterimol/L: 14.4264 
 
 Surface and Volume Properties
  Accessible surface: 434.962  Positive charged surface: 204.635  Negative charged surface: 230.327  Volume: 205.625
  Hydrophobic surface: 338.052  Hydrophilic surface: 96.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.