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OAKWOOD-ZINC04299336

 MMsINC code: MMs02553000
Type: Ionized
Formula: C10H9O3S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.928  SlogP: 0.234008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692454  Sterimol/B1: 2.38758  Sterimol/B2: 3.59358  Sterimol/B3: 4.31494
  Sterimol/B4: 4.90708  Sterimol/L: 13.7119 
 
 Surface and Volume Properties
  Accessible surface: 423.599  Positive charged surface: 197.298  Negative charged surface: 226.301  Volume: 190.875
  Hydrophobic surface: 250.803  Hydrophilic surface: 172.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02552999
OAKWOOD-ZINC04299336