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ASINEX-ZINC01328932

 MMsINC code: MMs00236453
Type: Neutral
Formula: C24H22N4O4S2
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1oc(nn1)-c1ccc(NS(=O)(=O)c2ccccc2)c
c1
InChI:   InChI=1/C24H22N4O4S2/c1-16-12-17(2)14-20(13-16)25-22(29)15-33-24-27-26-23(32-24)18-8-10-19(11-9-18)28-34(30,31)21-6-4-3-5-7-21/h3-14,28H,15H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=95.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.596 g/mol  logS: -9.58116  SlogP: 4.88504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308275  Sterimol/B1: 2.92156  Sterimol/B2: 3.51974  Sterimol/B3: 5.15543
  Sterimol/B4: 6.3567  Sterimol/L: 23.965 
 
 Surface and Volume Properties
  Accessible surface: 791.136  Positive charged surface: 421.423  Negative charged surface: 369.713  Volume: 440.25
  Hydrophobic surface: 565.788  Hydrophilic surface: 225.348
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.