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PUBCHEM-ZINC06505682

 MMsINC code: MMs03774798
Type: Neutral
Formula: C16H12F3N3OS2
SMILES:   S1C(Cc2cc(ccc2)C(F)(F)F)C(=O)N=C1N\N=C\c1sccc1
InChI:   InChI=1/C16H12F3N3OS2/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-/m0/s1

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Potential Energy
Epot(MMFF94)=78.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.418 g/mol  logS: -6.1416  SlogP: 4.24257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190702  Sterimol/B1: 2.54849  Sterimol/B2: 2.66279  Sterimol/B3: 4.2413
  Sterimol/B4: 6.81944  Sterimol/L: 20.2251 
 
 Surface and Volume Properties
  Accessible surface: 604.674  Positive charged surface: 246.597  Negative charged surface: 358.076  Volume: 311.625
  Hydrophobic surface: 351.206  Hydrophilic surface: 253.468
 
 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.