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OAKWOOD-ZINC04299336

 MMsINC code: MMs02552999
Type: Neutral
Formula: C10H10O3S
SMILES:   s1c(ccc1C(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C10H10O3S/c1-10(2,13)6-5-7-3-4-8(14-7)9(11)12/h3-4,13H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -2.66755  SlogP: 1.56871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389569  Sterimol/B1: 2.07444  Sterimol/B2: 3.15219  Sterimol/B3: 3.45626
  Sterimol/B4: 5.34397  Sterimol/L: 13.7651 
 
 Surface and Volume Properties
  Accessible surface: 431.75  Positive charged surface: 221.873  Negative charged surface: 209.878  Volume: 192.625
  Hydrophobic surface: 243.072  Hydrophilic surface: 188.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02553000
OAKWOOD-ZINC04299336