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ASINEX-ZINC04977002

 MMsINC code: MMs00420611
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H13N3O5S/c15-14(18)10-16(11-6-8-12(9-7-11)17(19)20)23(21,22)13-4-2-1-3-5-13/h1-9H,10H2,(H2,15,18)

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Potential Energy
Epot(MMFF94)=80.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.19109  SlogP: 1.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156803  Sterimol/B1: 3.14926  Sterimol/B2: 3.22484  Sterimol/B3: 4.66459
  Sterimol/B4: 8.62008  Sterimol/L: 14.1052 
 
 Surface and Volume Properties
  Accessible surface: 522.909  Positive charged surface: 249.125  Negative charged surface: 273.784  Volume: 278.5
  Hydrophobic surface: 296.869  Hydrophilic surface: 226.04
 
 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.