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ASINEX-ZINC00917897

 MMsINC code: MMs00219568
Type: Neutral
Formula: C15H16F3N3O2S
SMILES:   S(CCC(=O)NC(C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C15H16F3N3O2S/c1-9(2)19-13(22)5-7-24-14-20-10(11-4-3-6-23-11)8-12(21-14)15(16,17)18/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.372 g/mol  logS: -5.79189  SlogP: 4.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206111  Sterimol/B1: 2.11808  Sterimol/B2: 4.48358  Sterimol/B3: 4.79145
  Sterimol/B4: 4.80165  Sterimol/L: 19.5146 
 
 Surface and Volume Properties
  Accessible surface: 610.425  Positive charged surface: 310.18  Negative charged surface: 300.245  Volume: 304.875
  Hydrophobic surface: 354.113  Hydrophilic surface: 256.312
 
 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.