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PUBCHEM-ZINC00270924

 MMsINC code: MMs02648617
Type: Neutral
Formula: C10H13NO3S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)CC=C
InChI:   InChI=1/C10H13NO3S/c1-3-8-15(12,13)11-9-4-6-10(14-2)7-5-9/h3-7,11H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.76947  SlogP: 1.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140312  Sterimol/B1: 3.38133  Sterimol/B2: 3.47112  Sterimol/B3: 4.39956
  Sterimol/B4: 5.23517  Sterimol/L: 13.2324 
 
 Surface and Volume Properties
  Accessible surface: 432.002  Positive charged surface: 266.55  Negative charged surface: 165.452  Volume: 206
  Hydrophobic surface: 290.855  Hydrophilic surface: 141.147
 
 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.