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PUBCHEM-ZINC05688469

 MMsINC code: MMs03348919
Type: Neutral
Formula: C10H15OPS2
SMILES:   S(P(=S)(OC)CC)c1ccc(cc1)C
InChI:   InChI=1/C10H15OPS2/c1-4-12(13,11-3)14-10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.335 g/mol  logS: -4.33889  SlogP: 4.06292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694547  Sterimol/B1: 2.42743  Sterimol/B2: 3.48533  Sterimol/B3: 3.84776
  Sterimol/B4: 6.48005  Sterimol/L: 13.9989 
 
 Surface and Volume Properties
  Accessible surface: 445.341  Positive charged surface: 256.172  Negative charged surface: 189.17  Volume: 234.875
  Hydrophobic surface: 335.384  Hydrophilic surface: 109.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.