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CHEMBRIDGE-ZINC03494321

 MMsINC code: MMs00753602
Type: Neutral
Formula: C16H17NO2S
SMILES:   s1cccc1CNC(=O)COc1cc2CCCc2cc1
InChI:   InChI=1/C16H17NO2S/c18-16(17-10-15-5-2-8-20-15)11-19-14-7-6-12-3-1-4-13(12)9-14/h2,5-9H,1,3-4,10-11H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -4.54342  SlogP: 3.19834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223381  Sterimol/B1: 2.78661  Sterimol/B2: 3.28494  Sterimol/B3: 4.42828
  Sterimol/B4: 4.8619  Sterimol/L: 18.6721 
 
 Surface and Volume Properties
  Accessible surface: 555.89  Positive charged surface: 331.588  Negative charged surface: 224.302  Volume: 277.5
  Hydrophobic surface: 489.013  Hydrophilic surface: 66.877
 
 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.