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PUBCHEM-ZINC02169030

 MMsINC code: MMs02879633
Type: Neutral
Formula: C12H15NO2S
SMILES:   S1CCOC(C)C1C(=O)Nc1ccccc1
InChI:   InChI=1/C12H15NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)/t9-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -3.19754  SlogP: 2.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10875  Sterimol/B1: 2.32266  Sterimol/B2: 2.39289  Sterimol/B3: 5.29861
  Sterimol/B4: 6.15588  Sterimol/L: 12.9304 
 
 Surface and Volume Properties
  Accessible surface: 440.469  Positive charged surface: 279.417  Negative charged surface: 161.052  Volume: 227
  Hydrophobic surface: 347.053  Hydrophilic surface: 93.416
 
 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.