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NCID-ZINC00438380

 MMsINC code: MMs02217078
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChI:   InChI=1/C13H12N2O4S/c1-10-7-8-11(15(16)17)9-13(10)14-20(18,19)12-5-3-2-4-6-12/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=58.7235 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: 0.294249  Sterimol/B1: 2.15849  Sterimol/B2: 3.01753  Sterimol/B3: 5.28262
  Sterimol/B4: 7.84879  Sterimol/L: 11.4577 
 
 Surface and Volume Properties
  Accessible surface: 468.851  Positive charged surface: 198.608  Negative charged surface: 270.242  Volume: 247.75
  Hydrophobic surface: 317.206  Hydrophilic surface: 151.645
 
 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.