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PUBCHEM-ZINC03077229

 MMsINC code: MMs02990438
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(=O)(=O)(Nc1cc(C)c(O)cc1)CC
InChI:   InChI=1/C9H13NO3S/c1-3-14(12,13)10-8-4-5-9(11)7(2)6-8/h4-6,10-11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.34859  SlogP: 1.46222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14262  Sterimol/B1: 2.49286  Sterimol/B2: 3.78587  Sterimol/B3: 4.44391
  Sterimol/B4: 4.95528  Sterimol/L: 11.9043 
 
 Surface and Volume Properties
  Accessible surface: 407.953  Positive charged surface: 245.608  Negative charged surface: 162.345  Volume: 193.125
  Hydrophobic surface: 260.406  Hydrophilic surface: 147.547
 
 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.