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ACROSORGANICS-ZINC00409334

 MMsINC code: MMs00007974
Type: Neutral
Formula: C6H8OS
SMILES:   S(Cc1occc1)C
InChI:   InChI=1/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.195 g/mol  logS: -2.10189  SlogP: 2.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571382  Sterimol/B1: 2.77561  Sterimol/B2: 3.01744  Sterimol/B3: 3.04685
  Sterimol/B4: 3.52039  Sterimol/L: 10.7656 
 
 Surface and Volume Properties
  Accessible surface: 316.418  Positive charged surface: 162.218  Negative charged surface: 154.199  Volume: 126
  Hydrophobic surface: 258.092  Hydrophilic surface: 58.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.