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PUBCHEM-ZINC00364240

 MMsINC code: MMs02663552
Type: Neutral
Formula: C18H21NO2S
SMILES:   S(=O)(=O)(NCCC=1CCCCC=1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H21NO2S/c20-22(21,19-13-12-15-6-2-1-3-7-15)18-11-10-16-8-4-5-9-17(16)14-18/h4-6,8-11,14,19H,1-3,7,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -5.06809  SlogP: 4.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08974  Sterimol/B1: 2.40646  Sterimol/B2: 3.49957  Sterimol/B3: 4.05464
  Sterimol/B4: 7.6838  Sterimol/L: 15.9037 
 
 Surface and Volume Properties
  Accessible surface: 576.756  Positive charged surface: 337.361  Negative charged surface: 228.324  Volume: 306.25
  Hydrophobic surface: 483.402  Hydrophilic surface: 93.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.