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ASINEX-ZINC01361813

 MMsINC code: MMs00246729
Type: Neutral
Formula: C18H26N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H26N6O3S/c1-4-18(2,3)20-17(25)14-9-11-23(12-10-14)28(26,27)16-7-5-15(6-8-16)24-13-19-21-22-24/h5-8,13-14H,4,9-12H2,1-3H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=68.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.511 g/mol  logS: -2.63172  SlogP: 1.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501992  Sterimol/B1: 2.73412  Sterimol/B2: 3.416  Sterimol/B3: 5.13441
  Sterimol/B4: 5.27912  Sterimol/L: 20.5883 
 
 Surface and Volume Properties
  Accessible surface: 651.87  Positive charged surface: 374.463  Negative charged surface: 243.615  Volume: 369.125
  Hydrophobic surface: 473.872  Hydrophilic surface: 177.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.