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ASINEX-ZINC01338850

 MMsINC code: MMs00239218
Type: Neutral
Formula: C21H24N6O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C(C)(C)C)ccc1)c1nnc(n1C)-c1cccnc1
InChI:   InChI=1/C21H24N6O2S/c1-21(2,3)19(29)24-16-9-5-8-15(11-16)23-17(28)13-30-20-26-25-18(27(20)4)14-7-6-10-22-12-14/h5-12H,13H2,1-4H3,(H,23,28)(H,24,29)

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Potential Energy
Epot(MMFF94)=114.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.529 g/mol  logS: -5.73924  SlogP: 3.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170843  Sterimol/B1: 2.56509  Sterimol/B2: 4.10548  Sterimol/B3: 4.1589
  Sterimol/B4: 5.36  Sterimol/L: 24.6266 
 
 Surface and Volume Properties
  Accessible surface: 730.457  Positive charged surface: 477.294  Negative charged surface: 253.163  Volume: 398.875
  Hydrophobic surface: 514.658  Hydrophilic surface: 215.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.