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NCID-ZINC01603178

MMsINC code: MMs02255919

Type: Neutral
Formula: C13H12NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccccc1)OC
InChI:   InChI=1/C13H12NO5PS/c1-17-20(21,18-12-5-3-2-4-6-12)19-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3/t20-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.281 g/mol  logS: -5.31361  SlogP: 3.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594704  Sterimol/B1: 2.44939  Sterimol/B2: 2.54866  Sterimol/B3: 4.22872
  Sterimol/B4: 6.20049  Sterimol/L: 15.6966 
 
 Surface and Volume Properties
  Accessible surface: 503.476  Positive charged surface: 245.826  Negative charged surface: 257.65  Volume: 268
  Hydrophobic surface: 360.191  Hydrophilic surface: 143.285
 
 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.