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CHEMDIV-ZINC01244513

 MMsINC code: MMs00864730
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1c2c(ncnc2NCc2ccccc2)c2c3CC(OCc3c(nc12)C(C)C)(C)C
InChI:   InChI=1/C24H26N4OS/c1-14(2)19-17-12-29-24(3,4)10-16(17)18-20-21(30-23(18)28-19)22(27-13-26-20)25-11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=93.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.65705  SlogP: 6.35907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513539  Sterimol/B1: 2.45224  Sterimol/B2: 2.59681  Sterimol/B3: 4.91038
  Sterimol/B4: 9.44819  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 699.823  Positive charged surface: 465.661  Negative charged surface: 228.627  Volume: 405.375
  Hydrophobic surface: 521.337  Hydrophilic surface: 178.486
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.