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ASINEX-ZINC01363870

 MMsINC code: MMs00247768
Type: Neutral
Formula: C21H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H24N6O3S/c1-15-5-6-16(2)20(12-15)23-21(28)17-4-3-11-26(13-17)31(29,30)19-9-7-18(8-10-19)27-14-22-24-25-27/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,23,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.528 g/mol  logS: -3.90657  SlogP: 2.31854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473681  Sterimol/B1: 2.09657  Sterimol/B2: 2.81785  Sterimol/B3: 5.21234
  Sterimol/B4: 9.16501  Sterimol/L: 19.8063 
 
 Surface and Volume Properties
  Accessible surface: 704.03  Positive charged surface: 382.192  Negative charged surface: 287.855  Volume: 397.875
  Hydrophobic surface: 579.688  Hydrophilic surface: 124.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.