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ASINEX-ZINC00338642

 MMsINC code: MMs00120683
Type: Neutral
Formula: C10H7F3N4S
SMILES:   S=C(N)\C(=N/Nc1cc(ccc1)C(F)(F)F)\C#N
InChI:   InChI=1/C10H7F3N4S/c11-10(12,13)6-2-1-3-7(4-6)16-17-8(5-14)9(15)18/h1-4,16H,(H2,15,18)/b17-8-

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Potential Energy
Epot(MMFF94)=86.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.254 g/mol  logS: -4.30368  SlogP: 2.59448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437199  Sterimol/B1: 2.52104  Sterimol/B2: 2.82868  Sterimol/B3: 4.3233
  Sterimol/B4: 5.86172  Sterimol/L: 13.3865 
 
 Surface and Volume Properties
  Accessible surface: 458.155  Positive charged surface: 165.942  Negative charged surface: 292.213  Volume: 215.25
  Hydrophobic surface: 136.161  Hydrophilic surface: 321.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.