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NCID-ZINC01628519

 MMsINC code: MMs02274354
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11NO4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -4.0837  SlogP: 2.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407362  Sterimol/B1: 2.99106  Sterimol/B2: 3.56691  Sterimol/B3: 3.81471
  Sterimol/B4: 5.06317  Sterimol/L: 14.5465 
 
 Surface and Volume Properties
  Accessible surface: 453.189  Positive charged surface: 200.991  Negative charged surface: 252.197  Volume: 234.75
  Hydrophobic surface: 355.76  Hydrophilic surface: 97.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.