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PUBCHEM-ZINC00370931

 MMsINC code: MMs02665522
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])cc(OC)c1)c1ccccc1
InChI:   InChI=1/C13H12N2O5S/c1-20-12-8-10(7-11(9-12)15(16)17)14-21(18,19)13-5-3-2-4-6-13/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=59.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262487  Sterimol/B1: 2.42284  Sterimol/B2: 3.93319  Sterimol/B3: 4.80235
  Sterimol/B4: 7.13362  Sterimol/L: 12.2283 
 
 Surface and Volume Properties
  Accessible surface: 491.442  Positive charged surface: 247.092  Negative charged surface: 244.35  Volume: 255.375
  Hydrophobic surface: 322.602  Hydrophilic surface: 168.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.