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NCID-ZINC01603181

 MMsINC code: MMs02255922
Type: Neutral
Formula: C14H16O3P2S2
SMILES:   S=P(OC)(OP(=S)(OC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H16O3P2S2/c1-15-18(20,13-9-5-3-6-10-13)17-19(21,16-2)14-11-7-4-8-12-14/h3-12H,1-2H3/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.359 g/mol  logS: -5.64386  SlogP: 3.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143439  Sterimol/B1: 2.55301  Sterimol/B2: 2.61402  Sterimol/B3: 5.50827
  Sterimol/B4: 7.25213  Sterimol/L: 13.998 
 
 Surface and Volume Properties
  Accessible surface: 574.652  Positive charged surface: 322.126  Negative charged surface: 252.527  Volume: 314.75
  Hydrophobic surface: 476.454  Hydrophilic surface: 98.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.