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ASINEX-ZINC01329713

 MMsINC code: MMs00236800
Type: Neutral
Formula: C26H24N4O4S2
SMILES:   S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1oc(nn1)-c1ccc(NS(=O)(=O)CC
)cc1
InChI:   InChI=1/C26H24N4O4S2/c1-2-36(32,33)29-21-15-13-20(14-16-21)25-27-28-26(34-25)35-17-24(31)30-22-9-5-3-7-18(22)11-12-19-8-4-6-10-23(19)30/h3-10,13-16,29H,2,11-12,17H2,1H3

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Potential Energy
Epot(MMFF94)=141.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.634 g/mol  logS: -9.07344  SlogP: 5.05374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359897  Sterimol/B1: 2.76732  Sterimol/B2: 4.21799  Sterimol/B3: 5.21881
  Sterimol/B4: 7.55411  Sterimol/L: 22.8565 
 
 Surface and Volume Properties
  Accessible surface: 792.692  Positive charged surface: 422.639  Negative charged surface: 370.053  Volume: 460.875
  Hydrophobic surface: 565.349  Hydrophilic surface: 227.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.