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PUBCHEM-ZINC00389525

 MMsINC code: MMs02671407
Type: Neutral
Formula: C7H5ClS2
SMILES:   ClC(Sc1ccccc1)=S
InChI:   InChI=1/C7H5ClS2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.702 g/mol  logS: -4.86811  SlogP: 3.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101334  Sterimol/B1: 3.60572  Sterimol/B2: 3.63997  Sterimol/B3: 3.76381
  Sterimol/B4: 3.88154  Sterimol/L: 11.4162 
 
 Surface and Volume Properties
  Accessible surface: 348.011  Positive charged surface: 110.026  Negative charged surface: 237.985  Volume: 159.375
  Hydrophobic surface: 179.955  Hydrophilic surface: 168.056
 
 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.