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ASINEX-ZINC01363793

 MMsINC code: MMs00247734
Type: Neutral
Formula: C18H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H24N6O3S/c25-18(20-15-5-1-2-6-15)14-4-3-11-23(12-14)28(26,27)17-9-7-16(8-10-17)24-13-19-21-22-24/h7-10,13-15H,1-6,11-12H2,(H,20,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1098 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: 0.0564569  Sterimol/B1: 3.49203  Sterimol/B2: 3.70187  Sterimol/B3: 4.562
  Sterimol/B4: 6.39389  Sterimol/L: 19.7842 
 
 Surface and Volume Properties
  Accessible surface: 647.304  Positive charged surface: 377.676  Negative charged surface: 236.278  Volume: 363.75
  Hydrophobic surface: 510.472  Hydrophilic surface: 136.832
 
 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.