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ENAMINE-ZINC00446018

 MMsINC code: MMs01230745
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(C)c1ccccc1)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-12(13-7-3-2-4-8-13)18-16(20)11-21-17-19-14-9-5-6-10-15(14)22-17/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -5.96081  SlogP: 4.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298682  Sterimol/B1: 2.31784  Sterimol/B2: 2.32254  Sterimol/B3: 4.77163
  Sterimol/B4: 6.46153  Sterimol/L: 18.8603 
 
 Surface and Volume Properties
  Accessible surface: 589.528  Positive charged surface: 306.105  Negative charged surface: 283.423  Volume: 307.5
  Hydrophobic surface: 459.053  Hydrophilic surface: 130.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.