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ASINEX-ZINC04371760

 MMsINC code: MMs00327832
Type: Neutral
Formula: C13H10F3N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C13H10F3N3O4S/c14-13(15,16)8-1-6-11(12(7-8)19(20)21)18-24(22,23)10-4-2-9(17)3-5-10/h1-7,18H,17H2

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Potential Energy
Epot(MMFF94)=82.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.3 g/mol  logS: -4.61438  SlogP: 3.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23337  Sterimol/B1: 4.1148  Sterimol/B2: 4.57587  Sterimol/B3: 5.02366
  Sterimol/B4: 5.29058  Sterimol/L: 12.9247 
 
 Surface and Volume Properties
  Accessible surface: 507.216  Positive charged surface: 186.744  Negative charged surface: 320.471  Volume: 267.25
  Hydrophobic surface: 200.254  Hydrophilic surface: 306.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.