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ANALYTICONDISCOVERY-ZINC05413862

 MMsINC code: MMs00036826
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1cccc1CNC(=O)CC1CCN(CC1CC)C(=O)c1ccccc1
InChI:   InChI=1/C21H26N2O2S/c1-2-16-15-23(21(25)17-7-4-3-5-8-17)11-10-18(16)13-20(24)22-14-19-9-6-12-26-19/h3-9,12,16,18H,2,10-11,13-15H2,1H3,(H,22,24)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.39978  SlogP: 4.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828433  Sterimol/B1: 2.33967  Sterimol/B2: 2.94055  Sterimol/B3: 5.10702
  Sterimol/B4: 8.94076  Sterimol/L: 18.1612 
 
 Surface and Volume Properties
  Accessible surface: 648.713  Positive charged surface: 394.169  Negative charged surface: 254.544  Volume: 365.375
  Hydrophobic surface: 556.132  Hydrophilic surface: 92.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.