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CHEMDIV-ZINC05066886

 MMsINC code: MMs00986381
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C19H23N3O3S/c23-19(21-15-8-1-2-9-15)16-10-5-13-22(16)26(24,25)17-11-3-6-14-7-4-12-20-18(14)17/h3-4,6-7,11-12,15-16H,1-2,5,8-10,13H2,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.56785  SlogP: 2.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167057  Sterimol/B1: 2.60886  Sterimol/B2: 3.75266  Sterimol/B3: 4.99466
  Sterimol/B4: 9.02278  Sterimol/L: 14.843 
 
 Surface and Volume Properties
  Accessible surface: 585.486  Positive charged surface: 400.91  Negative charged surface: 179.041  Volume: 342.625
  Hydrophobic surface: 513.608  Hydrophilic surface: 71.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.