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ASINEX-ZINC00364500

 MMsINC code: MMs00124675
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O5S/c1-2-21-12-9-7-11(8-10-12)15-22(19,20)14-6-4-3-5-13(14)16(17)18/h3-10,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=75.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.21454  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105763  Sterimol/B1: 4.04847  Sterimol/B2: 4.06356  Sterimol/B3: 4.49377
  Sterimol/B4: 6.4578  Sterimol/L: 13.5983 
 
 Surface and Volume Properties
  Accessible surface: 511.399  Positive charged surface: 258.175  Negative charged surface: 253.225  Volume: 270.75
  Hydrophobic surface: 349.656  Hydrophilic surface: 161.743
 
 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.