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ASINEX-ZINC01329670

 MMsINC code: MMs00236766
Type: Neutral
Formula: C22H26N4O4S2
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C22H26N4O4S2/c1-4-15-8-7-9-16(5-2)20(15)23-19(27)14-31-22-25-24-21(30-22)17-10-12-18(13-11-17)26-32(28,29)6-3/h7-13,26H,4-6,14H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=93.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.606 g/mol  logS: -8.48805  SlogP: 4.35374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321265  Sterimol/B1: 2.42332  Sterimol/B2: 2.92605  Sterimol/B3: 5.24879
  Sterimol/B4: 9.11703  Sterimol/L: 23.2154 
 
 Surface and Volume Properties
  Accessible surface: 778.855  Positive charged surface: 441.893  Negative charged surface: 336.962  Volume: 432.625
  Hydrophobic surface: 497.08  Hydrophilic surface: 281.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.