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PUBCHEM-ZINC00472199

 MMsINC code: MMs02688010
Type: Neutral
Formula: C15H17NO3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)COC)Cc1ccccc1
InChI:   InChI=1/C15H17NO3S/c1-19-11-14-8-5-9-15(10-14)16-20(17,18)12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.10696  SlogP: 3.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739826  Sterimol/B1: 2.61681  Sterimol/B2: 2.89446  Sterimol/B3: 4.8448
  Sterimol/B4: 5.88276  Sterimol/L: 17.2506 
 
 Surface and Volume Properties
  Accessible surface: 532.283  Positive charged surface: 339.11  Negative charged surface: 193.173  Volume: 275.125
  Hydrophobic surface: 443.67  Hydrophilic surface: 88.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.