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ASINEX-ZINC05043381

 MMsINC code: MMs00439652
Type: Neutral
Formula: C16H18F3N3O2S
SMILES:   S(CCCC(=O)NC(C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C16H18F3N3O2S/c1-10(2)20-14(23)6-4-8-25-15-21-11(12-5-3-7-24-12)9-13(22-15)16(17,18)19/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.399 g/mol  logS: -5.99366  SlogP: 4.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176003  Sterimol/B1: 2.48445  Sterimol/B2: 4.10066  Sterimol/B3: 4.99116
  Sterimol/B4: 4.99893  Sterimol/L: 20.8398 
 
 Surface and Volume Properties
  Accessible surface: 644.133  Positive charged surface: 340.911  Negative charged surface: 303.222  Volume: 322.625
  Hydrophobic surface: 384.966  Hydrophilic surface: 259.167
 
 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.