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ENAMINE-ZINC06638309

 MMsINC code: MMs01688381
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H26N2O4S/c1-14-5-3-9-20(13-14)25(22,23)17-8-2-6-15(11-17)18(21)19-12-16-7-4-10-24-16/h2,6,8,11,14,16H,3-5,7,9-10,12-13H2,1H3,(H,19,21)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -3.09551  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393782  Sterimol/B1: 2.48639  Sterimol/B2: 4.28774  Sterimol/B3: 5.56375
  Sterimol/B4: 5.78468  Sterimol/L: 19.6345 
 
 Surface and Volume Properties
  Accessible surface: 636.788  Positive charged surface: 441.568  Negative charged surface: 195.22  Volume: 343.625
  Hydrophobic surface: 508.394  Hydrophilic surface: 128.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.