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IBS-ZINC02293496

 MMsINC code: MMs01825588
Type: Neutral
Formula: C22H22N4O6S2
SMILES:   S(=O)(=O)(N(CCO)C)c1cc2c(-c3c(cc(S(=O)(=O)N(CCO)C)cc3)C2=C(C
#N)C#N)cc1
InChI:   InChI=1/C22H22N4O6S2/c1-25(7-9-27)33(29,30)16-3-5-18-19-6-4-17(34(31,32)26(2)8-10-28)12-21(19)22(20(18)11-16)15(13-23)14-24/h3-6,11-12,27-28H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.572 g/mol  logS: -4.609  SlogP: 0.558958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489352  Sterimol/B1: 3.73455  Sterimol/B2: 4.46403  Sterimol/B3: 4.84042
  Sterimol/B4: 5.96043  Sterimol/L: 19.1362 
 
 Surface and Volume Properties
  Accessible surface: 709.369  Positive charged surface: 444.737  Negative charged surface: 253.621  Volume: 430.25
  Hydrophobic surface: 412.641  Hydrophilic surface: 296.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.