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MAYBRIDGE-ZINC00140543

 MMsINC code: MMs02139394
Type: Neutral
Formula: C15H20N2O2S2
SMILES:   s1cc(nc1SCc1c[nH+]c(C)c([O-])c1CO)C(C)(C)C
InChI:   InChI=1/C15H20N2O2S2/c1-9-13(19)11(6-18)10(5-16-9)7-20-14-17-12(8-21-14)15(2,3)4/h5,8,18-19H,6-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=68.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.469 g/mol  logS: -3.26463  SlogP: 4.02432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553909  Sterimol/B1: 3.13027  Sterimol/B2: 3.27583  Sterimol/B3: 4.74611
  Sterimol/B4: 5.42271  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 566.533  Positive charged surface: 357.279  Negative charged surface: 209.254  Volume: 303
  Hydrophobic surface: 343.234  Hydrophilic surface: 223.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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: no related molecules available.