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MICROSOURCE-ZINC02027006

 MMsINC code: MMs02187909
Type: Neutral
Formula: C16H20O6P2S3
SMILES:   S(c1ccc(OP(=S)(OC)OC)cc1)c1ccc(OP(=S)(OC)OC)cc1
InChI:   InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.476 g/mol  logS: -7.10298  SlogP: 5.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350226  Sterimol/B1: 3.14984  Sterimol/B2: 3.47208  Sterimol/B3: 4.19368
  Sterimol/B4: 6.3358  Sterimol/L: 20.4607 
 
 Surface and Volume Properties
  Accessible surface: 677.409  Positive charged surface: 431.467  Negative charged surface: 245.942  Volume: 385
  Hydrophobic surface: 494.913  Hydrophilic surface: 182.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.