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ENAMINE-ZINC03131567

 MMsINC code: MMs01291000
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-10-7-8-12(11(2)9-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=75.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.47134  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132829  Sterimol/B1: 2.39018  Sterimol/B2: 3.58346  Sterimol/B3: 4.82844
  Sterimol/B4: 6.97009  Sterimol/L: 12.3327 
 
 Surface and Volume Properties
  Accessible surface: 487.806  Positive charged surface: 229.376  Negative charged surface: 258.429  Volume: 261.375
  Hydrophobic surface: 367.797  Hydrophilic surface: 120.009
 
 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.