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ASINEX-ZINC00909094

 MMsINC code: MMs00216136
Type: Neutral
Formula: C16H12F3N3O5S
SMILES:   s1cccc1C(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-2-1-7-28-10)12(20-14(24)21-15)8-3-5-9(6-4-8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)/t11-,12+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.348 g/mol  logS: -4.91011  SlogP: 3.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178203  Sterimol/B1: 2.51442  Sterimol/B2: 3.50786  Sterimol/B3: 3.93429
  Sterimol/B4: 10.1736  Sterimol/L: 13.6919 
 
 Surface and Volume Properties
  Accessible surface: 543.074  Positive charged surface: 215.543  Negative charged surface: 327.531  Volume: 308.5
  Hydrophobic surface: 267.731  Hydrophilic surface: 275.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.