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CHEMDIV-ZINC06938339

 MMsINC code: MMs01065416
Type: Neutral
Formula: C15H14F3N3OS
SMILES:   S(C)c1nc(C(F)(F)F)c(cn1)C(=O)NCc1cc(ccc1)C
InChI:   InChI=1/C15H14F3N3OS/c1-9-4-3-5-10(6-9)7-19-13(22)11-8-20-14(23-2)21-12(11)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.357 g/mol  logS: -5.5083  SlogP: 4.03362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102465  Sterimol/B1: 2.29477  Sterimol/B2: 4.46096  Sterimol/B3: 5.80973
  Sterimol/B4: 6.18893  Sterimol/L: 15.5487 
 
 Surface and Volume Properties
  Accessible surface: 567.422  Positive charged surface: 292.394  Negative charged surface: 275.028  Volume: 288.875
  Hydrophobic surface: 373.006  Hydrophilic surface: 194.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.