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NCID-ZINC01556495

 MMsINC code: MMs02219926
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(cc1)C)c1ccccc1
InChI:   InChI=1/C13H12N2O4S/c1-10-7-8-11(9-13(10)15(16)17)14-20(18,19)12-5-3-2-4-6-12/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.99742  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225226  Sterimol/B1: 3.02384  Sterimol/B2: 3.77138  Sterimol/B3: 5.34472
  Sterimol/B4: 5.55017  Sterimol/L: 12.5889 
 
 Surface and Volume Properties
  Accessible surface: 475.581  Positive charged surface: 214.718  Negative charged surface: 260.863  Volume: 247.875
  Hydrophobic surface: 321.45  Hydrophilic surface: 154.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.