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KEYORGANICS-ZINC04003179

 MMsINC code: MMs02115875
Type: Neutral
Formula: C24H25N3OS
SMILES:   S1C=Cn2c1nc(-c1ccc(cc1)C)c2\C=N\OCc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H25N3OS/c1-17-5-9-19(10-6-17)22-21(27-13-14-29-23(27)26-22)15-25-28-16-18-7-11-20(12-8-18)24(2,3)4/h5-15H,16H2,1-4H3/b25-15+

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Potential Energy
Epot(MMFF94)=119.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -8.14186  SlogP: 6.50702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411381  Sterimol/B1: 1.99659  Sterimol/B2: 3.57727  Sterimol/B3: 3.68338
  Sterimol/B4: 12.5198  Sterimol/L: 18.2737 
 
 Surface and Volume Properties
  Accessible surface: 728.066  Positive charged surface: 408.336  Negative charged surface: 319.73  Volume: 401.5
  Hydrophobic surface: 609.117  Hydrophilic surface: 118.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.