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ENAMINE-ZINC02646474

 MMsINC code: MMs01272507
Type: Neutral
Formula: C17H21NO2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO2S/c1-13-6-2-5-9-17(13)18-21(19,20)16-11-10-14-7-3-4-8-15(14)12-16/h3-4,7-8,10-13,17-18H,2,5-6,9H2,1H3/t13-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -4.77365  SlogP: 3.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179446  Sterimol/B1: 3.1504  Sterimol/B2: 3.66013  Sterimol/B3: 5.24416
  Sterimol/B4: 6.05405  Sterimol/L: 14.3557 
 
 Surface and Volume Properties
  Accessible surface: 505.824  Positive charged surface: 300.401  Negative charged surface: 198.832  Volume: 292.375
  Hydrophobic surface: 423.198  Hydrophilic surface: 82.626
 
 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.