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ASINEX-ZINC04970998

 MMsINC code: MMs00418769
Type: Neutral
Formula: C20H15N3O3S
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H15N3O3S/c24-20(21-15-7-4-8-16(11-15)23(25)26)18-12-19-17(9-10-27-19)22(18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=131.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -5.87238  SlogP: 5.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545129  Sterimol/B1: 2.4175  Sterimol/B2: 2.43461  Sterimol/B3: 4.48595
  Sterimol/B4: 8.82675  Sterimol/L: 16.3077 
 
 Surface and Volume Properties
  Accessible surface: 582.635  Positive charged surface: 238.789  Negative charged surface: 343.845  Volume: 336.25
  Hydrophobic surface: 461.24  Hydrophilic surface: 121.395
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.