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ALFAAESAR-ZINC01596552

 MMsINC code: MMs00021447
Type: Neutral
Formula: C9H10O3S
SMILES:   s1cccc1C(=O)CCCC(O)=O
InChI:   InChI=1/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.45791  SlogP: 2.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184161  Sterimol/B1: 2.37378  Sterimol/B2: 2.37667  Sterimol/B3: 3.32919
  Sterimol/B4: 3.94878  Sterimol/L: 14.2944 
 
 Surface and Volume Properties
  Accessible surface: 393.62  Positive charged surface: 204.413  Negative charged surface: 189.207  Volume: 179.25
  Hydrophobic surface: 262.955  Hydrophilic surface: 130.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00021448
ALFAAESAR-ZINC01596552