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OTAVA-ZINC05234915

 MMsINC code: MMs02589760
Type: Neutral
Formula: C11H17NO2S
SMILES:   S(=O)(=O)(N)c1cc(cc(c1)C)C(C)(C)C
InChI:   InChI=1/C11H17NO2S/c1-8-5-9(11(2,3)4)7-10(6-8)15(12,13)14/h5-7H,1-4H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=25.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -4.10499  SlogP: 1.93992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156667  Sterimol/B1: 1.969  Sterimol/B2: 3.5284  Sterimol/B3: 3.67587
  Sterimol/B4: 7.81133  Sterimol/L: 11.4106 
 
 Surface and Volume Properties
  Accessible surface: 441.282  Positive charged surface: 259.657  Negative charged surface: 181.624  Volume: 218.625
  Hydrophobic surface: 256.373  Hydrophilic surface: 184.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02589761
OTAVA-ZINC05234915