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MAYBRIDGE-ZINC01034289

 MMsINC code: MMs02150709
Type: Neutral
Formula: C23H24ClN3O3S2
SMILES:   Clc1ccc(cc1)C(=O)NCc1sc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChI:   InChI=1/C23H24ClN3O3S2/c24-18-6-4-17(5-7-18)23(28)25-16-21-12-13-22(31-21)32(29,30)26-19-8-10-20(11-9-19)27-14-2-1-3-15-27/h4-13,26H,1-3,14-16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.048 g/mol  logS: -6.49453  SlogP: 5.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474453  Sterimol/B1: 2.84356  Sterimol/B2: 3.41283  Sterimol/B3: 4.5094
  Sterimol/B4: 8.10645  Sterimol/L: 22.9517 
 
 Surface and Volume Properties
  Accessible surface: 761.511  Positive charged surface: 411.598  Negative charged surface: 349.913  Volume: 431.375
  Hydrophobic surface: 616.929  Hydrophilic surface: 144.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.