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MAYBRIDGE-ZINC03128937

 MMsINC code: MMs02161028
Type: Neutral
Formula: C11H14O3S
SMILES:   S(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C11H14O3S/c1-2-7-14-9-3-5-10(6-4-9)15-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -2.98148  SlogP: 2.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014784  Sterimol/B1: 2.37519  Sterimol/B2: 2.37644  Sterimol/B3: 2.38062
  Sterimol/B4: 6.13851  Sterimol/L: 16.0399 
 
 Surface and Volume Properties
  Accessible surface: 461.663  Positive charged surface: 277.972  Negative charged surface: 183.691  Volume: 215.75
  Hydrophobic surface: 297.048  Hydrophilic surface: 164.615
 
 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


MMs02161029
MAYBRIDGE-ZINC03128937