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ASINEX-ZINC01351216

 MMsINC code: MMs00243002
Type: Neutral
Formula: C18H20N6O4S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccc(-n3nnnc3)cc2)cc1
InChI:   InChI=1/C18H20N6O4S2/c25-29(26,20-15-4-6-16(7-5-15)24-14-19-21-22-24)17-8-10-18(11-9-17)30(27,28)23-12-2-1-3-13-23/h4-11,14,20H,1-3,12-13H2

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Potential Energy
Epot(MMFF94)=56.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.528 g/mol  logS: -3.38288  SlogP: 1.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770861  Sterimol/B1: 3.07905  Sterimol/B2: 4.93423  Sterimol/B3: 5.4942
  Sterimol/B4: 6.97819  Sterimol/L: 17.5971 
 
 Surface and Volume Properties
  Accessible surface: 657.376  Positive charged surface: 342.939  Negative charged surface: 280.999  Volume: 376
  Hydrophobic surface: 473.554  Hydrophilic surface: 183.822
 
 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.