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ASINEX-ZINC04844585

 MMsINC code: MMs00377273
Type: Neutral
Formula: C18H14N2O3S
SMILES:   s1cc(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1-c1ccccc1
InChI:   InChI=1/C18H14N2O3S/c1-12-14(11-24-17(12)13-7-3-2-4-8-13)18(21)19-15-9-5-6-10-16(15)20(22)23/h2-11H,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=102.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -6.3545  SlogP: 4.88402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229977  Sterimol/B1: 2.35556  Sterimol/B2: 3.15381  Sterimol/B3: 3.72425
  Sterimol/B4: 6.10604  Sterimol/L: 17.3999 
 
 Surface and Volume Properties
  Accessible surface: 553.451  Positive charged surface: 243.274  Negative charged surface: 310.177  Volume: 304.125
  Hydrophobic surface: 462.645  Hydrophilic surface: 90.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.