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CHEMDIV-ZINC05152005

 MMsINC code: MMs00993145
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1cccc1CNC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C24H26N4OS/c1-15-7-9-19(10-8-15)28-24-23(18(4)27-28)16(2)21(17(3)26-24)11-12-22(29)25-14-20-6-5-13-30-20/h5-10,13H,11-12,14H2,1-4H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=108.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.6031  SlogP: 5.23105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694132  Sterimol/B1: 2.42507  Sterimol/B2: 4.05116  Sterimol/B3: 4.68616
  Sterimol/B4: 9.0773  Sterimol/L: 21.3063 
 
 Surface and Volume Properties
  Accessible surface: 745.988  Positive charged surface: 418.149  Negative charged surface: 321.587  Volume: 410.875
  Hydrophobic surface: 677.896  Hydrophilic surface: 68.092
 
 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.