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ASINEX-ZINC01361808

 MMsINC code: MMs00246727
Type: Neutral
Formula: C18H24N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H24N6O3S/c25-18(20-15-3-1-2-4-15)14-9-11-23(12-10-14)28(26,27)17-7-5-16(6-8-17)24-13-19-21-22-24/h5-8,13-15H,1-4,9-12H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.495 g/mol  logS: -2.40424  SlogP: 1.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104838  Sterimol/B1: 2.56119  Sterimol/B2: 5.31628  Sterimol/B3: 5.5226
  Sterimol/B4: 6.302  Sterimol/L: 16.6185 
 
 Surface and Volume Properties
  Accessible surface: 641.362  Positive charged surface: 381.252  Negative charged surface: 226.76  Volume: 361.75
  Hydrophobic surface: 503.976  Hydrophilic surface: 137.386
 
 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.