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MICROSOURCE-ZINC02040890

 MMsINC code: MMs02187928
Type: Neutral
Formula: C8H10NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC)OC
InChI:   InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.21 g/mol  logS: -3.61153  SlogP: 2.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715332  Sterimol/B1: 3.24305  Sterimol/B2: 3.26599  Sterimol/B3: 3.60515
  Sterimol/B4: 5.43167  Sterimol/L: 13.7478 
 
 Surface and Volume Properties
  Accessible surface: 424.646  Positive charged surface: 229.512  Negative charged surface: 195.134  Volume: 208.75
  Hydrophobic surface: 269.532  Hydrophilic surface: 155.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.