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ASINEX-ZINC02538531

 MMsINC code: MMs00274533
Type: Neutral
Formula: C8H10O2S
SMILES:   s1c(ccc1C(O)=O)CCC
InChI:   InChI=1/C8H10O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.40832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -2.19133  SlogP: 2.39877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514647  Sterimol/B1: 2.49295  Sterimol/B2: 3.0046  Sterimol/B3: 3.18932
  Sterimol/B4: 4.19931  Sterimol/L: 12.1916 
 
 Surface and Volume Properties
  Accessible surface: 365.793  Positive charged surface: 210.08  Negative charged surface: 155.712  Volume: 159.5
  Hydrophobic surface: 242.14  Hydrophilic surface: 123.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00274534
ASINEX-ZINC02538531