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PUBCHEM-ZINC03638761

 MMsINC code: MMs03030547
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.632 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: 0.0530093  Sterimol/B1: 2.95187  Sterimol/B2: 3.24414  Sterimol/B3: 3.55608
  Sterimol/B4: 4.56662  Sterimol/L: 14.6728 
 
 Surface and Volume Properties
  Accessible surface: 437.61  Positive charged surface: 237.089  Negative charged surface: 200.521  Volume: 219
  Hydrophobic surface: 305.723  Hydrophilic surface: 131.887
 
 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.