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ASINEX-ZINC00325843

 MMsINC code: MMs00118953
Type: Neutral
Formula: C9H10O3S
SMILES:   S(CC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.4525  SlogP: 1.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134061  Sterimol/B1: 1.9761  Sterimol/B2: 2.37604  Sterimol/B3: 2.37627
  Sterimol/B4: 5.71445  Sterimol/L: 14.0162 
 
 Surface and Volume Properties
  Accessible surface: 393.622  Positive charged surface: 239.813  Negative charged surface: 153.809  Volume: 178.875
  Hydrophobic surface: 249.54  Hydrophilic surface: 144.082
 
 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


MMs00118954
ASINEX-ZINC00325843