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ASINEX-ZINC00646545

 MMsINC code: MMs00144954
Type: Neutral
Formula: C16H16F3N3O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C16H16F3N3O3S/c17-16(18,19)13-7-11(12-4-2-6-25-12)21-15(22-13)26-9-14(23)20-8-10-3-1-5-24-10/h2,4,6-7,10H,1,3,5,8-9H2,(H,20,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.382 g/mol  logS: -5.95057  SlogP: 3.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146761  Sterimol/B1: 2.37397  Sterimol/B2: 3.10726  Sterimol/B3: 3.23474
  Sterimol/B4: 7.34175  Sterimol/L: 20.6179 
 
 Surface and Volume Properties
  Accessible surface: 634.29  Positive charged surface: 343.006  Negative charged surface: 291.283  Volume: 319.25
  Hydrophobic surface: 402.396  Hydrophilic surface: 231.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.