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PUBCHEM-ZINC02747908

 MMsINC code: MMs02915893
Type: Neutral
Formula: C15H16F3N3O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1n(nc(c1)C(F)(F)F)C
InChI:   InChI=1/C15H16F3N3O3S/c1-5-24-14(23)11-7(2)8(3)25-13(11)19-12(22)9-6-10(15(16,17)18)20-21(9)4/h6H,5H2,1-4H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.371 g/mol  logS: -4.19512  SlogP: 4.21694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468788  Sterimol/B1: 2.09181  Sterimol/B2: 2.53503  Sterimol/B3: 4.76328
  Sterimol/B4: 10.172  Sterimol/L: 14.8613 
 
 Surface and Volume Properties
  Accessible surface: 613.272  Positive charged surface: 315.037  Negative charged surface: 298.235  Volume: 309.375
  Hydrophobic surface: 398.828  Hydrophilic surface: 214.444
 
 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.