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ASINEX-ZINC00918070

 MMsINC code: MMs00219661
Type: Neutral
Formula: C18H17F4N3O2S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)C=1NC(CC(N=1)C(F)(F)F)c1occc1
InChI:   InChI=1/C18H17F4N3O2S/c19-12-5-3-11(4-6-12)9-23-16(26)10-28-17-24-13(14-2-1-7-27-14)8-15(25-17)18(20,21)22/h1-7,13,15H,8-10H2,(H,23,26)(H,24,25)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.411 g/mol  logS: -6.09424  SlogP: 4.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827109  Sterimol/B1: 2.36659  Sterimol/B2: 2.66782  Sterimol/B3: 5.44054
  Sterimol/B4: 7.4375  Sterimol/L: 18.4146 
 
 Surface and Volume Properties
  Accessible surface: 651.62  Positive charged surface: 316.611  Negative charged surface: 335.008  Volume: 341.875
  Hydrophobic surface: 440.319  Hydrophilic surface: 211.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.