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IBS-ZINC02440308

 MMsINC code: MMs01865204
Type: Neutral
Formula: C19H17N3OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1sccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H17N3OS2/c1-12-5-7-14(8-6-12)22-19-16(13(2)21-22)10-17(25-19)18(23)20-11-15-4-3-9-24-15/h3-10H,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=80.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -6.46465  SlogP: 4.96174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302135  Sterimol/B1: 2.31707  Sterimol/B2: 3.26626  Sterimol/B3: 3.95624
  Sterimol/B4: 10.5412  Sterimol/L: 16.0415 
 
 Surface and Volume Properties
  Accessible surface: 643.976  Positive charged surface: 314.887  Negative charged surface: 322.831  Volume: 342.125
  Hydrophobic surface: 581.375  Hydrophilic surface: 62.601
 
 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.