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CHEMSTAR-ZINC04543474

 MMsINC code: MMs01115753
Type: Neutral
Formula: C11H16O4S
SMILES:   S(O)(=O)(=O)c1ccc(OCC(C)C)cc1C
InChI:   InChI=1/C11H16O4S/c1-8(2)7-15-10-4-5-11(9(3)6-10)16(12,13)14/h4-6,8H,7H2,1-3H3,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.37655  SlogP: 1.71082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407549  Sterimol/B1: 2.43477  Sterimol/B2: 2.57759  Sterimol/B3: 3.70196
  Sterimol/B4: 6.01907  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 460.938  Positive charged surface: 269.216  Negative charged surface: 191.722  Volume: 222.125
  Hydrophobic surface: 306.917  Hydrophilic surface: 154.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01115754
CHEMSTAR-ZINC04543474