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PUBCHEM-ZINC00161516

 MMsINC code: MMs02636011
Type: Neutral
Formula: C10H12O3S
SMILES:   S(CCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H12O3S/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.33442  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150708  Sterimol/B1: 2.15753  Sterimol/B2: 2.37458  Sterimol/B3: 2.37707
  Sterimol/B4: 6.14038  Sterimol/L: 14.7191 
 
 Surface and Volume Properties
  Accessible surface: 428.413  Positive charged surface: 267.424  Negative charged surface: 160.99  Volume: 198.25
  Hydrophobic surface: 284.517  Hydrophilic surface: 143.896
 
 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


MMs02636012
PUBCHEM-ZINC00161516