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PUBCHEM-ZINC03078573

 MMsINC code: MMs02990709
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(=O)(=O)(Nc1cc(C)c(O)cc1)C
InChI:   InChI=1/C8H11NO3S/c1-6-5-7(3-4-8(6)10)9-13(2,11)12/h3-5,9-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.02138  SlogP: 1.07212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120894  Sterimol/B1: 2.40512  Sterimol/B2: 3.00922  Sterimol/B3: 3.73679
  Sterimol/B4: 5.84763  Sterimol/L: 10.9487 
 
 Surface and Volume Properties
  Accessible surface: 383.112  Positive charged surface: 216.131  Negative charged surface: 166.98  Volume: 176.75
  Hydrophobic surface: 246.871  Hydrophilic surface: 136.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.