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IBS-ZINC00536611

 MMsINC code: MMs01749695
Type: Neutral
Formula: C17H24N2OS2
SMILES:   s1c2cc(NC(=O)C(C)(C)C)ccc2nc1SCCC(C)C
InChI:   InChI=1/C17H24N2OS2/c1-11(2)8-9-21-16-19-13-7-6-12(10-14(13)22-16)18-15(20)17(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=55.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.524 g/mol  logS: -6.06731  SlogP: 5.4191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246053  Sterimol/B1: 2.69266  Sterimol/B2: 2.73636  Sterimol/B3: 4.26251
  Sterimol/B4: 5.8995  Sterimol/L: 19.7425 
 
 Surface and Volume Properties
  Accessible surface: 622.425  Positive charged surface: 376.676  Negative charged surface: 245.75  Volume: 331.875
  Hydrophobic surface: 444.516  Hydrophilic surface: 177.909
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.