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ASINEX-ZINC01361805

 MMsINC code: MMs00246725
Type: Neutral
Formula: C16H20N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C16H20N6O3S/c23-16(18-13-1-2-13)12-7-9-21(10-8-12)26(24,25)15-5-3-14(4-6-15)22-11-17-19-20-22/h3-6,11-13H,1-2,7-10H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.441 g/mol  logS: -2.0007  SlogP: 0.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126752  Sterimol/B1: 2.52962  Sterimol/B2: 5.33753  Sterimol/B3: 5.40502
  Sterimol/B4: 6.18036  Sterimol/L: 15.6858 
 
 Surface and Volume Properties
  Accessible surface: 602.603  Positive charged surface: 335.59  Negative charged surface: 233.664  Volume: 332.5
  Hydrophobic surface: 414.295  Hydrophilic surface: 188.308
 
 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.