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ASINEX-ZINC01326061

 MMsINC code: MMs00235257
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-11-6-12(2)9-19(8-11)23(21,22)14-4-5-15(13(3)7-14)20-10-16-17-18-20/h4-5,7,10-12H,6,8-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.28505  SlogP: 1.63732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874117  Sterimol/B1: 2.61917  Sterimol/B2: 3.72965  Sterimol/B3: 4.25438
  Sterimol/B4: 6.16181  Sterimol/L: 15.673 
 
 Surface and Volume Properties
  Accessible surface: 547.812  Positive charged surface: 317.012  Negative charged surface: 197.752  Volume: 306.375
  Hydrophobic surface: 419.794  Hydrophilic surface: 128.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.