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PUBCHEM-ZINC05721343

 MMsINC code: MMs03358961
Type: Ionized
Formula: C17H11F3N3O3S-
SMILES:   S(\C(=C/c1oc(cc1)-c1cc(ccc1)C(F)(F)F)\C(=O)[O-])c1nc([nH]n1)
C
InChI:   InChI=1/C17H12F3N3O3S/c1-9-21-16(23-22-9)27-14(15(24)25)8-12-5-6-13(26-12)10-3-2-4-11(7-10)17(18,19)20/h2-8H,1H3,(H,24,25)(H,21,22,23)/p-1/b14-8+

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Potential Energy
Epot(MMFF94)=57.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.353 g/mol  logS: -7.39767  SlogP: 3.58652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640651  Sterimol/B1: 2.51363  Sterimol/B2: 3.7244  Sterimol/B3: 5.8296
  Sterimol/B4: 6.73675  Sterimol/L: 17.1883 
 
 Surface and Volume Properties
  Accessible surface: 608.305  Positive charged surface: 246.622  Negative charged surface: 361.683  Volume: 318.875
  Hydrophobic surface: 373.733  Hydrophilic surface: 234.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03358960
PUBCHEM-ZINC05721343