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NCID-ZINC01716259

 MMsINC code: MMs02341912
Type: Neutral
Formula: C14H11NO2S
SMILES:   S(C)c1cc-2c(cc1[N+](=O)[O-])Cc1c-2cccc1
InChI:   InChI=1/C14H11NO2S/c1-18-14-8-12-10(7-13(14)15(16)17)6-9-4-2-3-5-11(9)12/h2-5,7-8H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -6.09377  SlogP: 3.88787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127791  Sterimol/B1: 2.17721  Sterimol/B2: 2.37757  Sterimol/B3: 2.37951
  Sterimol/B4: 7.75066  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 448.682  Positive charged surface: 210.234  Negative charged surface: 227.083  Volume: 234.25
  Hydrophobic surface: 346.069  Hydrophilic surface: 102.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.