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APOLLO-ZINC00154068

 MMsINC code: MMs00044221
Type: Neutral
Formula: C9H10O4S
SMILES:   S(=O)(=O)(C)c1cc(ccc1)CC(O)=O
InChI:   InChI=1/C9H10O4S/c1-14(12,13)8-4-2-3-7(5-8)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)=34.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.55644  SlogP: 0.71717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111448  Sterimol/B1: 2.35229  Sterimol/B2: 2.81061  Sterimol/B3: 4.23084
  Sterimol/B4: 5.84332  Sterimol/L: 12.1531 
 
 Surface and Volume Properties
  Accessible surface: 393.113  Positive charged surface: 210.246  Negative charged surface: 182.868  Volume: 182.125
  Hydrophobic surface: 231.146  Hydrophilic surface: 161.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00044222
APOLLO-ZINC00154068