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PUBCHEM-ZINC05998513

 MMsINC code: MMs03482535
Type: Neutral
Formula: C8H11O2PS
SMILES:   S(P(OC)(=O)c1ccccc1)C
InChI:   InChI=1/C8H11O2PS/c1-10-11(9,12-2)8-6-4-3-5-7-8/h3-7H,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.214 g/mol  logS: -2.28448  SlogP: 1.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849671  Sterimol/B1: 2.51598  Sterimol/B2: 2.52591  Sterimol/B3: 4.56254
  Sterimol/B4: 5.81023  Sterimol/L: 11.1507 
 
 Surface and Volume Properties
  Accessible surface: 385.889  Positive charged surface: 203.32  Negative charged surface: 182.569  Volume: 185.25
  Hydrophobic surface: 311.281  Hydrophilic surface: 74.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.