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ALFAAESAR-ZINC05225835

 MMsINC code: MMs00025511
Type: Neutral
Formula: C9H12O3S
SMILES:   S(O)(=O)(=O)Cc1cc(cc(c1)C)C
InChI:   InChI=1/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.32683  SlogP: 1.39194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945598  Sterimol/B1: 2.24481  Sterimol/B2: 2.95025  Sterimol/B3: 3.12956
  Sterimol/B4: 7.24993  Sterimol/L: 11.1481 
 
 Surface and Volume Properties
  Accessible surface: 394.481  Positive charged surface: 220.216  Negative charged surface: 174.265  Volume: 181
  Hydrophobic surface: 277.529  Hydrophilic surface: 116.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00025512
ALFAAESAR-ZINC05225835