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IBS-ZINC02429695

 MMsINC code: MMs01861327
Type: Neutral
Formula: C19H17N3OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1sccc1)C)-c1ccccc1C
InChI:   InChI=1/C19H17N3OS2/c1-12-6-3-4-8-16(12)22-19-15(13(2)21-22)10-17(25-19)18(23)20-11-14-7-5-9-24-14/h3-10H,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=87.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -6.1512  SlogP: 4.96174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536421  Sterimol/B1: 2.33653  Sterimol/B2: 5.0865  Sterimol/B3: 5.7361
  Sterimol/B4: 6.40931  Sterimol/L: 15.9531 
 
 Surface and Volume Properties
  Accessible surface: 634.224  Positive charged surface: 312.249  Negative charged surface: 316.047  Volume: 339.75
  Hydrophobic surface: 576.269  Hydrophilic surface: 57.955
 
 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.