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ASINEX-ZINC02902667

 MMsINC code: MMs00280736
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-11-6-8-12(9-7-11)10-15-21(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3

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Potential Energy
Epot(MMFF94)=46.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.25491  SlogP: 2.64812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866816  Sterimol/B1: 3.18956  Sterimol/B2: 4.09724  Sterimol/B3: 4.8678
  Sterimol/B4: 4.98069  Sterimol/L: 15.0258 
 
 Surface and Volume Properties
  Accessible surface: 511.648  Positive charged surface: 241.742  Negative charged surface: 269.907  Volume: 266.125
  Hydrophobic surface: 382.55  Hydrophilic surface: 129.098
 
 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.