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MAYBRIDGE-ZINC03128937

 MMsINC code: MMs02161029
Type: Ionized
Formula: C11H13O3S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -3.24193  SlogP: 1.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270503  Sterimol/B1: 2.35702  Sterimol/B2: 2.84365  Sterimol/B3: 3.0849
  Sterimol/B4: 5.28341  Sterimol/L: 16.0813 
 
 Surface and Volume Properties
  Accessible surface: 461.594  Positive charged surface: 254.723  Negative charged surface: 206.87  Volume: 215.875
  Hydrophobic surface: 307.565  Hydrophilic surface: 154.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02161028
MAYBRIDGE-ZINC03128937