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NCID-ZINC05048905

 MMsINC code: MMs02432912
Type: Neutral
Formula: C14H13NO3S
SMILES:   S(=O)(Cc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChI:   InChI=1/C14H13NO3S/c16-15(17)14-8-6-13(7-9-14)11-19(18)10-12-4-2-1-3-5-12/h1-9H,10-11H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -4.17722  SlogP: 3.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779276  Sterimol/B1: 2.19552  Sterimol/B2: 3.61263  Sterimol/B3: 3.68173
  Sterimol/B4: 4.81764  Sterimol/L: 16.0711 
 
 Surface and Volume Properties
  Accessible surface: 498.002  Positive charged surface: 248.641  Negative charged surface: 249.361  Volume: 249.625
  Hydrophobic surface: 394.909  Hydrophilic surface: 103.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.