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ASINEX-ZINC05001725

 MMsINC code: MMs00431009
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)CNC(=O)C1(CCCC1)c1cc(F)ccc1
InChI:   InChI=1/C23H25FN4OS/c1-28-20(26-27-22(28)30-16-17-8-3-2-4-9-17)15-25-21(29)23(12-5-6-13-23)18-10-7-11-19(24)14-18/h2-4,7-11,14H,5-6,12-13,15-16H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=80.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.70267  SlogP: 5.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794391  Sterimol/B1: 2.49151  Sterimol/B2: 4.80937  Sterimol/B3: 5.96639
  Sterimol/B4: 6.62749  Sterimol/L: 19.7216 
 
 Surface and Volume Properties
  Accessible surface: 694.8  Positive charged surface: 407.72  Negative charged surface: 287.08  Volume: 404.25
  Hydrophobic surface: 584.694  Hydrophilic surface: 110.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.