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ACROSORGANICS-ZINC01648308

 MMsINC code: MMs00010236
Type: Neutral
Formula: C9H12O3S
SMILES:   S(OCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.58126  SlogP: 1.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127684  Sterimol/B1: 2.46572  Sterimol/B2: 2.52094  Sterimol/B3: 4.87656
  Sterimol/B4: 5.67437  Sterimol/L: 12.3413 
 
 Surface and Volume Properties
  Accessible surface: 395.407  Positive charged surface: 215.92  Negative charged surface: 179.487  Volume: 181.375
  Hydrophobic surface: 296.999  Hydrophilic surface: 98.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.