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PUBCHEM-ZINC03638759

 MMsINC code: MMs03030546
Type: Neutral
Formula: C9H13O2PS2
SMILES:   S(C)c1ccc(OP(=S)(OC)C)cc1
InChI:   InChI=1/C9H13O2PS2/c1-10-12(2,13)11-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.307 g/mol  logS: -3.58814  SlogP: 3.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489199  Sterimol/B1: 2.77785  Sterimol/B2: 3.16288  Sterimol/B3: 3.44114
  Sterimol/B4: 5.24044  Sterimol/L: 14.6387 
 
 Surface and Volume Properties
  Accessible surface: 436.523  Positive charged surface: 240.66  Negative charged surface: 195.863  Volume: 220.75
  Hydrophobic surface: 308.661  Hydrophilic surface: 127.862
 
 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.