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CHEMDIV-ZINC06743649

 MMsINC code: MMs01008365
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1C1=NC(=Nc2cc(ccc2N1)CC)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C24H25N3O2S/c1-4-16-9-11-18-19(14-16)26-23(27-24(25-18)22-8-7-13-30-22)17-10-12-20(28-5-2)21(15-17)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=110.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -7.42897  SlogP: 6.05847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165647  Sterimol/B1: 2.0258  Sterimol/B2: 3.46314  Sterimol/B3: 3.7144
  Sterimol/B4: 11.9097  Sterimol/L: 16.3782 
 
 Surface and Volume Properties
  Accessible surface: 730.11  Positive charged surface: 444.443  Negative charged surface: 285.667  Volume: 408.75
  Hydrophobic surface: 616.483  Hydrophilic surface: 113.627
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.