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PUBCHEM-ZINC02389587

 MMsINC code: MMs02886922
Type: Neutral
Formula: C10H12O2S
SMILES:   Sc1cc(ccc1)CCCC(O)=O
InChI:   InChI=1/C10H12O2S/c11-10(12)6-2-4-8-3-1-5-9(13)7-8/h1,3,5,7,13H,2,4,6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.83087  SlogP: 2.38257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913458  Sterimol/B1: 2.4233  Sterimol/B2: 2.97671  Sterimol/B3: 3.87597
  Sterimol/B4: 5.96697  Sterimol/L: 13.1345 
 
 Surface and Volume Properties
  Accessible surface: 414.507  Positive charged surface: 234.049  Negative charged surface: 180.458  Volume: 189.375
  Hydrophobic surface: 262.022  Hydrophilic surface: 152.485
 
 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


MMs02886923
PUBCHEM-ZINC02389587