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ASINEX-ZINC01365471

 MMsINC code: MMs00248577
Type: Neutral
Formula: C18H24N6O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCC(O)CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H24N6O4S/c25-16-7-9-22(10-8-16)18(26)14-5-11-23(12-6-14)29(27,28)17-3-1-15(2-4-17)24-13-19-20-21-24/h1-4,13-14,16,25H,5-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.494 g/mol  logS: -1.69217  SlogP: 0.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555911  Sterimol/B1: 2.91006  Sterimol/B2: 4.17475  Sterimol/B3: 5.30525
  Sterimol/B4: 5.56653  Sterimol/L: 19.5046 
 
 Surface and Volume Properties
  Accessible surface: 646.268  Positive charged surface: 381.527  Negative charged surface: 230.71  Volume: 367.5
  Hydrophobic surface: 468.132  Hydrophilic surface: 178.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.