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ASINEX-ZINC00885298

 MMsINC code: MMs00207750
Type: Neutral
Formula: C20H15F3N4OS
SMILES:   S(CC(=O)Nc1cccnc1)c1nc(c2CCc3c(-c2n1)cccc3)C(F)(F)F
InChI:   InChI=1/C20H15F3N4OS/c21-20(22,23)18-15-8-7-12-4-1-2-6-14(12)17(15)26-19(27-18)29-11-16(28)25-13-5-3-9-24-10-13/h1-6,9-10H,7-8,11H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=104.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.427 g/mol  logS: -6.78617  SlogP: 4.69824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164417  Sterimol/B1: 2.69228  Sterimol/B2: 3.20437  Sterimol/B3: 3.36964
  Sterimol/B4: 7.64714  Sterimol/L: 19.9737 
 
 Surface and Volume Properties
  Accessible surface: 643.208  Positive charged surface: 351.978  Negative charged surface: 286.508  Volume: 349.875
  Hydrophobic surface: 428.706  Hydrophilic surface: 214.502
 
 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.