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PUBCHEM-ZINC03165354

 MMsINC code: MMs03004121
Type: Neutral
Formula: C8H11PS2
SMILES:   S(P(=S)(C)C)c1ccccc1
InChI:   InChI=1/C8H11PS2/c1-9(2,10)11-8-6-4-3-5-7-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.282 g/mol  logS: -3.2832  SlogP: 3.4328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973471  Sterimol/B1: 3.30482  Sterimol/B2: 3.32607  Sterimol/B3: 4.1995
  Sterimol/B4: 4.23851  Sterimol/L: 11.7399 
 
 Surface and Volume Properties
  Accessible surface: 385.8  Positive charged surface: 194.169  Negative charged surface: 191.631  Volume: 190.5
  Hydrophobic surface: 263.447  Hydrophilic surface: 122.353
 
 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.