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OTAVA-ZINC05553338

 MMsINC code: MMs02601380
Type: Neutral
Formula: C18H25NO2S
SMILES:   S(=O)(=O)(N)c1cc(cc2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C18H25NO2S/c1-17(2,3)13-7-8-15-12(9-13)10-14(18(4,5)6)11-16(15)22(19,20)21/h7-11H,1-6H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=71.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.469 g/mol  logS: -7.52853  SlogP: 4.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895993  Sterimol/B1: 3.51381  Sterimol/B2: 3.74672  Sterimol/B3: 5.02856
  Sterimol/B4: 6.08908  Sterimol/L: 14.1818 
 
 Surface and Volume Properties
  Accessible surface: 559.162  Positive charged surface: 333.325  Negative charged surface: 215.752  Volume: 314.875
  Hydrophobic surface: 334.271  Hydrophilic surface: 224.891
 
 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


MMs02601381
OTAVA-ZINC05553338