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PUBCHEM-ZINC03643623

 MMsINC code: MMs03032264
Type: Neutral
Formula: C9H10NO6PS
SMILES:   S=P(Oc1cc(C=O)c([N+](=O)[O-])cc1)(OC)OC
InChI:   InChI=1/C9H10NO6PS/c1-14-17(18,15-2)16-8-3-4-9(10(12)13)7(5-8)6-11/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.22 g/mol  logS: -3.61764  SlogP: 2.3034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07138  Sterimol/B1: 2.64792  Sterimol/B2: 2.75218  Sterimol/B3: 4.05363
  Sterimol/B4: 6.10155  Sterimol/L: 13.8083 
 
 Surface and Volume Properties
  Accessible surface: 453.318  Positive charged surface: 250.92  Negative charged surface: 202.397  Volume: 227.375
  Hydrophobic surface: 249.311  Hydrophilic surface: 204.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.