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PUBCHEM-ZINC06212408

 MMsINC code: MMs03616765
Type: Neutral
Formula: C11H18N2OS2
SMILES:   s1cc(nc1SCCC(=O)NC)C(C)(C)C
InChI:   InChI=1/C11H18N2OS2/c1-11(2,3)8-7-16-10(13-8)15-6-5-9(14)12-4/h7H,5-6H2,1-4H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=23.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.41 g/mol  logS: -2.85084  SlogP: 2.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357696  Sterimol/B1: 2.21143  Sterimol/B2: 3.65652  Sterimol/B3: 3.86157
  Sterimol/B4: 4.89185  Sterimol/L: 16.8969 
 
 Surface and Volume Properties
  Accessible surface: 504.754  Positive charged surface: 331.242  Negative charged surface: 173.512  Volume: 249.5
  Hydrophobic surface: 343.156  Hydrophilic surface: 161.598
 
 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: no related molecules available.