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ASINEX-ZINC00896925

 MMsINC code: MMs00211484
Type: Neutral
Formula: C21H19F3N6O3S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nnc(n1Cc1occc1)CNc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H19F3N6O3S/c1-13-8-17(29-33-13)26-19(31)12-34-20-28-27-18(30(20)11-16-6-3-7-32-16)10-25-15-5-2-4-14(9-15)21(22,23)24/h2-9,25H,10-12H2,1H3,(H,26,29,31)

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Potential Energy
Epot(MMFF94)=90.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.482 g/mol  logS: -6.74016  SlogP: 5.42182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03982  Sterimol/B1: 2.73741  Sterimol/B2: 5.00839  Sterimol/B3: 5.27517
  Sterimol/B4: 7.62117  Sterimol/L: 22.9037 
 
 Surface and Volume Properties
  Accessible surface: 761.644  Positive charged surface: 349.024  Negative charged surface: 412.62  Volume: 409.125
  Hydrophobic surface: 471.236  Hydrophilic surface: 290.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.