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APOLLO-ZINC00154306

 MMsINC code: MMs00044410
Type: Neutral
Formula: C10H12O4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.43836  SlogP: 1.10727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660321  Sterimol/B1: 2.25065  Sterimol/B2: 3.61582  Sterimol/B3: 3.62005
  Sterimol/B4: 4.05049  Sterimol/L: 14.8058 
 
 Surface and Volume Properties
  Accessible surface: 418.828  Positive charged surface: 224.099  Negative charged surface: 194.729  Volume: 201.375
  Hydrophobic surface: 253.421  Hydrophilic surface: 165.407
 
 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


MMs00044411
APOLLO-ZINC00154306