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ASINEX-ZINC04866444

 MMsINC code: MMs00389938
Type: Neutral
Formula: C16H12F3N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1cc(ccc1)C(F)(F)F)=N\N=C/c1occc1
InChI:   InChI=1/C16H12F3N3O2S/c17-16(18,19)11-4-1-3-10(7-11)8-13-14(23)21-15(25-13)22-20-9-12-5-2-6-24-12/h1-7,9,13H,8H2,(H,21,22,23)/b20-9-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.351 g/mol  logS: -6.0865  SlogP: 3.77407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249602  Sterimol/B1: 2.14652  Sterimol/B2: 3.80188  Sterimol/B3: 5.22686
  Sterimol/B4: 5.49124  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 581.259  Positive charged surface: 269.764  Negative charged surface: 311.495  Volume: 300.25
  Hydrophobic surface: 331.935  Hydrophilic surface: 249.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.