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IBS-ZINC01511304

 MMsINC code: MMs01771212
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H21N3O5S/c1-16(26)23-19-12-14-20(15-13-19)31(29,30)25-24-21(27)22(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,25,28H,1H3,(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=159.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -5.3327  SlogP: 2.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12383  Sterimol/B1: 3.30296  Sterimol/B2: 5.6096  Sterimol/B3: 6.17097
  Sterimol/B4: 6.17249  Sterimol/L: 18.9687 
 
 Surface and Volume Properties
  Accessible surface: 698.481  Positive charged surface: 360.363  Negative charged surface: 338.119  Volume: 391.75
  Hydrophobic surface: 522.847  Hydrophilic surface: 175.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.