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PUBCHEM-ZINC06411183

MMsINC code: MMs03714414

Type: Neutral
Formula: C13H22O3P2S2
SMILES:   S=P(OCC)(CP(=S)(OCC)OCC)c1ccccc1
InChI:   InChI=1/C13H22O3P2S2/c1-4-14-17(19,13-10-8-7-9-11-13)12-18(20,15-5-2)16-6-3/h7-11H,4-6,12H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.396 g/mol  logS: -4.39521  SlogP: 4.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173629  Sterimol/B1: 2.43101  Sterimol/B2: 2.7722  Sterimol/B3: 6.00988
  Sterimol/B4: 10.5108  Sterimol/L: 13.8455 
 
 Surface and Volume Properties
  Accessible surface: 557.546  Positive charged surface: 314.905  Negative charged surface: 242.641  Volume: 323.625
  Hydrophobic surface: 393.75  Hydrophilic surface: 163.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.