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PUBCHEM-ZINC00410204

 MMsINC code: MMs02678294
Type: Neutral
Formula: C8H11PS
SMILES:   S=P(C)(C)c1ccccc1
InChI:   InChI=1/C8H11PS/c1-9(2,10)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)=33.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.216 g/mol  logS: -2.1794  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112967  Sterimol/B1: 2.23512  Sterimol/B2: 3.45199  Sterimol/B3: 4.32562
  Sterimol/B4: 5.2826  Sterimol/L: 10.4061 
 
 Surface and Volume Properties
  Accessible surface: 363.139  Positive charged surface: 183.057  Negative charged surface: 180.082  Volume: 170.625
  Hydrophobic surface: 265.8  Hydrophilic surface: 97.339
 
 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.