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ACROSORGANICS-ZINC00157298

 MMsINC code: MMs00005626
Type: Neutral
Formula: C7H8O2S
SMILES:   s1cccc1C(OCC)=O
InChI:   InChI=1/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -1.90049  SlogP: 1.9248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204178  Sterimol/B1: 2.37528  Sterimol/B2: 2.37624  Sterimol/B3: 3.10701
  Sterimol/B4: 4.27673  Sterimol/L: 12.0426 
 
 Surface and Volume Properties
  Accessible surface: 346.405  Positive charged surface: 183.124  Negative charged surface: 163.281  Volume: 146.5
  Hydrophobic surface: 282.794  Hydrophilic surface: 63.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.