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ENAMINE-ZINC01565641

 MMsINC code: MMs01242712
Type: Neutral
Formula: C10H14O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=38.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -3.45453  SlogP: 1.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114265  Sterimol/B1: 2.39397  Sterimol/B2: 2.89545  Sterimol/B3: 4.34046
  Sterimol/B4: 4.849  Sterimol/L: 11.9767 
 
 Surface and Volume Properties
  Accessible surface: 405.459  Positive charged surface: 210.942  Negative charged surface: 194.517  Volume: 195.5
  Hydrophobic surface: 230.724  Hydrophilic surface: 174.735
 
 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


MMs01242713
ENAMINE-ZINC01565641