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CHEMDIV-ZINC06901368

 MMsINC code: MMs01059254
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C22H25N3O3S/c26-22(23-12-10-18-6-2-1-3-7-18)17-24-15-11-19-16-20(8-9-21(19)24)29(27,28)25-13-4-5-14-25/h1-3,6-9,11,15-16H,4-5,10,12-14,17H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.03667  SlogP: 3.05107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451265  Sterimol/B1: 3.39552  Sterimol/B2: 3.60468  Sterimol/B3: 4.71629
  Sterimol/B4: 7.16575  Sterimol/L: 21.3201 
 
 Surface and Volume Properties
  Accessible surface: 709.788  Positive charged surface: 438.657  Negative charged surface: 265.843  Volume: 390.875
  Hydrophobic surface: 594.956  Hydrophilic surface: 114.832
 
 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.