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IBS-ZINC04814046

 MMsINC code: MMs01897722
Type: Neutral
Formula: C15H14F3N3O3S
SMILES:   S(=O)(=Nc1ccc(cc1)C(F)(F)F)(N(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14F3N3O3S/c1-20(2)25(24,14-9-7-13(8-10-14)21(22)23)19-12-5-3-11(4-6-12)15(16,17)18/h3-10H,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=87.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.355 g/mol  logS: -4.70986  SlogP: 4.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143214  Sterimol/B1: 3.50075  Sterimol/B2: 4.0405  Sterimol/B3: 4.1131
  Sterimol/B4: 8.57879  Sterimol/L: 13.3517 
 
 Surface and Volume Properties
  Accessible surface: 553.501  Positive charged surface: 266.676  Negative charged surface: 286.825  Volume: 297.875
  Hydrophobic surface: 341.807  Hydrophilic surface: 211.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.