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ENAMINE-ZINC03296081

 MMsINC code: MMs01355931
Type: Neutral
Formula: C24H20N6O2S2
SMILES:   s1cc(nc1NC(=O)C(Sc1n2-c3c(cccc3)C(=O)N(c2nn1)CC=C)C)-c1ccccc
1
InChI:   InChI=1/C24H20N6O2S2/c1-3-13-29-21(32)17-11-7-8-12-19(17)30-23(29)27-28-24(30)34-15(2)20(31)26-22-25-18(14-33-22)16-9-5-4-6-10-16/h3-12,14-15H,1,13H2,2H3,(H,25,26,31)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.596 g/mol  logS: -8.83105  SlogP: 4.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181723  Sterimol/B1: 2.37685  Sterimol/B2: 3.29595  Sterimol/B3: 4.70035
  Sterimol/B4: 7.89709  Sterimol/L: 23.3432 
 
 Surface and Volume Properties
  Accessible surface: 772.626  Positive charged surface: 395.455  Negative charged surface: 377.171  Volume: 436.5
  Hydrophobic surface: 542.726  Hydrophilic surface: 229.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.