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CHEMBRIDGE-ZINC04680227

 MMsINC code: MMs00776333
Type: Neutral
Formula: C17H13F3N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(cc1)C(F)(F)F)-c1ccc(OC)cc1
InChI:   InChI=1/C17H13F3N4OS/c1-25-14-8-4-12(5-9-14)15-22-23-16(26)24(15)21-10-11-2-6-13(7-3-11)17(18,19)20/h2-10H,1H3,(H,23,26)/b21-10-

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Potential Energy
Epot(MMFF94)=199.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.378 g/mol  logS: -7.29684  SlogP: 4.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25218  Sterimol/B1: 4.09543  Sterimol/B2: 4.7556  Sterimol/B3: 4.88794
  Sterimol/B4: 7.58468  Sterimol/L: 13.8764 
 
 Surface and Volume Properties
  Accessible surface: 560.613  Positive charged surface: 268.656  Negative charged surface: 291.957  Volume: 312.5
  Hydrophobic surface: 332.799  Hydrophilic surface: 227.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.