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ASINEX-ZINC00343062

 MMsINC code: MMs00121448
Type: Neutral
Formula: C9H10O2S
SMILES:   S(CC(O)=O)c1ccccc1C
InChI:   InChI=1/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.56259  SlogP: 2.17172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191756  Sterimol/B1: 1.969  Sterimol/B2: 2.37933  Sterimol/B3: 2.5122
  Sterimol/B4: 6.8401  Sterimol/L: 12.2341 
 
 Surface and Volume Properties
  Accessible surface: 373.058  Positive charged surface: 205.643  Negative charged surface: 167.415  Volume: 171.125
  Hydrophobic surface: 249.528  Hydrophilic surface: 123.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00121449
ASINEX-ZINC00343062