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PUBCHEM-ZINC03625901

 MMsINC code: MMs03025822
Type: Neutral
Formula: C8H6Cl2OS2
SMILES:   Clc1cc(SSC(=O)C)ccc1Cl
InChI:   InChI=1/C8H6Cl2OS2/c1-5(11)12-13-6-2-3-7(9)8(10)4-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.173 g/mol  logS: -5.37333  SlogP: 4.2802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542254  Sterimol/B1: 2.65645  Sterimol/B2: 3.81446  Sterimol/B3: 4.65526
  Sterimol/B4: 4.68571  Sterimol/L: 12.4454 
 
 Surface and Volume Properties
  Accessible surface: 414.257  Positive charged surface: 125.268  Negative charged surface: 288.989  Volume: 197.5
  Hydrophobic surface: 382.87  Hydrophilic surface: 31.387
 
 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.