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ASINEX-ZINC00918054

 MMsINC code: MMs00219650
Type: Neutral
Formula: C18H18F3N5O2S
SMILES:   S(CCC(=O)Nc1c(n(nc1C)C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C18H18F3N5O2S/c1-10-16(11(2)26(3)25-10)24-15(27)6-8-29-17-22-12(13-5-4-7-28-13)9-14(23-17)18(19,20)21/h4-5,7,9H,6,8H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.435 g/mol  logS: -5.91816  SlogP: 4.89734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358181  Sterimol/B1: 2.20059  Sterimol/B2: 3.66331  Sterimol/B3: 5.58152
  Sterimol/B4: 5.92711  Sterimol/L: 21.3902 
 
 Surface and Volume Properties
  Accessible surface: 691.88  Positive charged surface: 372.957  Negative charged surface: 318.923  Volume: 360.375
  Hydrophobic surface: 463.28  Hydrophilic surface: 228.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.