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CHEMDIV-ZINC06819199

 MMsINC code: MMs01042711
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-16(17-8-4-3-5-9-17)23-22(26)21-14-19(15-24(21)2)29(27,28)25-13-12-18-10-6-7-11-20(18)25/h3-11,14-16H,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.03756  SlogP: 3.72217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861316  Sterimol/B1: 3.63495  Sterimol/B2: 4.44136  Sterimol/B3: 5.05301
  Sterimol/B4: 7.96282  Sterimol/L: 15.7093 
 
 Surface and Volume Properties
  Accessible surface: 686.677  Positive charged surface: 406.579  Negative charged surface: 280.099  Volume: 385.625
  Hydrophobic surface: 566.872  Hydrophilic surface: 119.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.