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IFLAB-ZINC00652090

 MMsINC code: MMs01979804
Type: Neutral
Formula: C23H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=106.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -6.19201  SlogP: 4.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875934  Sterimol/B1: 2.22349  Sterimol/B2: 3.98728  Sterimol/B3: 4.52489
  Sterimol/B4: 9.02013  Sterimol/L: 17.5022 
 
 Surface and Volume Properties
  Accessible surface: 692.897  Positive charged surface: 367.919  Negative charged surface: 324.978  Volume: 395.625
  Hydrophobic surface: 556.215  Hydrophilic surface: 136.682
 
 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.