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ASINEX-ZINC01363840

 MMsINC code: MMs00247755
Type: Neutral
Formula: C19H20N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H20N6O3S/c26-19(21-16-6-2-1-3-7-16)15-5-4-12-24(13-15)29(27,28)18-10-8-17(9-11-18)25-14-20-22-23-25/h1-3,6-11,14-15H,4-5,12-13H2,(H,21,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.474 g/mol  logS: -3.27218  SlogP: 1.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119995  Sterimol/B1: 4.30663  Sterimol/B2: 4.4703  Sterimol/B3: 4.53062
  Sterimol/B4: 7.6462  Sterimol/L: 17.1582 
 
 Surface and Volume Properties
  Accessible surface: 640.801  Positive charged surface: 333.93  Negative charged surface: 273.123  Volume: 364.75
  Hydrophobic surface: 502.34  Hydrophilic surface: 138.461
 
 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.