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CHEMDIV-ZINC06901518

 MMsINC code: MMs01059339
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(=O)NCc2ccccc2)C)cc1
InChI:   InChI=1/C22H25N3O3S/c1-17(22(26)23-16-18-7-3-2-4-8-18)25-14-11-19-15-20(9-10-21(19)25)29(27,28)24-12-5-6-13-24/h2-4,7-11,14-15,17H,5-6,12-13,16H2,1H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.30241  SlogP: 3.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546109  Sterimol/B1: 2.13793  Sterimol/B2: 4.29678  Sterimol/B3: 5.50732
  Sterimol/B4: 6.43804  Sterimol/L: 20.9233 
 
 Surface and Volume Properties
  Accessible surface: 698.515  Positive charged surface: 422.938  Negative charged surface: 269.972  Volume: 391.75
  Hydrophobic surface: 575.602  Hydrophilic surface: 122.913
 
 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.