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ASINEX-ZINC04534979

 MMsINC code: MMs00348786
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(=O)(=O)(NCCOc1ccc(OC)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H16N2O6S/c1-22-13-5-7-14(8-6-13)23-10-9-16-24(20,21)15-4-2-3-12(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=65.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -3.90819  SlogP: 1.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732325  Sterimol/B1: 3.83606  Sterimol/B2: 4.3003  Sterimol/B3: 4.68188
  Sterimol/B4: 5.50759  Sterimol/L: 18.2719 
 
 Surface and Volume Properties
  Accessible surface: 596.734  Positive charged surface: 316.542  Negative charged surface: 280.192  Volume: 298.5
  Hydrophobic surface: 419.977  Hydrophilic surface: 176.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.