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IBS-ZINC01143113

 MMsINC code: MMs01761620
Type: Neutral
Formula: C22H23N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C22H23N3O3S2/c1-22(2,3)17-7-4-16(5-8-17)6-13-20(26)24-18-9-11-19(12-10-18)30(27,28)25-21-23-14-15-29-21/h4-15H,1-3H3,(H,23,25)(H,24,26)/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.576 g/mol  logS: -7.01348  SlogP: 4.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224934  Sterimol/B1: 2.59467  Sterimol/B2: 4.72835  Sterimol/B3: 4.79451
  Sterimol/B4: 5.55124  Sterimol/L: 21.5494 
 
 Surface and Volume Properties
  Accessible surface: 708.827  Positive charged surface: 389.966  Negative charged surface: 318.86  Volume: 402.25
  Hydrophobic surface: 499.911  Hydrophilic surface: 208.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.