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ENAMINE-ZINC06843068

 MMsINC code: MMs01703566
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)N(C)C)c2ccccc2)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-20(2)15(21)13(11-7-4-3-5-8-11)23-16-17-14(18-19-16)12-9-6-10-22-12/h3-10,13H,1-2H3,(H,17,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.74921  SlogP: 3.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106558  Sterimol/B1: 2.24484  Sterimol/B2: 2.49462  Sterimol/B3: 5.81885
  Sterimol/B4: 7.9621  Sterimol/L: 16.8075 
 
 Surface and Volume Properties
  Accessible surface: 558.369  Positive charged surface: 332.637  Negative charged surface: 225.732  Volume: 314.125
  Hydrophobic surface: 435.229  Hydrophilic surface: 123.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.