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ENAMINE-ZINC05578173

 MMsINC code: MMs01625198
Type: Neutral
Formula: C19H15N3OS2
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)Nc1cc2sc(nc2cc1)C
InChI:   InChI=1/C19H15N3OS2/c1-12-20-16-8-7-14(9-17(16)25-12)21-18(23)10-15-11-24-19(22-15)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=88.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -5.80195  SlogP: 4.90939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695876  Sterimol/B1: 2.47376  Sterimol/B2: 2.97021  Sterimol/B3: 4.64619
  Sterimol/B4: 8.37734  Sterimol/L: 17.1586 
 
 Surface and Volume Properties
  Accessible surface: 627.348  Positive charged surface: 333.063  Negative charged surface: 294.285  Volume: 331.125
  Hydrophobic surface: 558.583  Hydrophilic surface: 68.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.