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CHEMDIV-ZINC06901355

 MMsINC code: MMs01059247
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C22H25N3O3S/c1-17-4-6-18(7-5-17)15-23-22(26)16-24-13-10-19-14-20(8-9-21(19)24)29(27,28)25-11-2-3-12-25/h4-10,13-14H,2-3,11-12,15-16H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.44912  SlogP: 3.58342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365001  Sterimol/B1: 2.8109  Sterimol/B2: 2.93932  Sterimol/B3: 4.99041
  Sterimol/B4: 7.32371  Sterimol/L: 21.6221 
 
 Surface and Volume Properties
  Accessible surface: 713.157  Positive charged surface: 443.382  Negative charged surface: 264.366  Volume: 388.75
  Hydrophobic surface: 593.766  Hydrophilic surface: 119.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.