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IBS-ZINC02264604

 MMsINC code: MMs01818535
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1CC=C
InChI:   InChI=1/C19H20N4OS2/c1-4-10-23-18(16-9-6-11-25-16)21-22-19(23)26-12-17(24)20-15-8-5-7-13(2)14(15)3/h4-9,11H,1,10,12H2,2-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=98.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.93579  SlogP: 4.80664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257219  Sterimol/B1: 3.34246  Sterimol/B2: 3.83183  Sterimol/B3: 3.94736
  Sterimol/B4: 5.32391  Sterimol/L: 20.791 
 
 Surface and Volume Properties
  Accessible surface: 642.161  Positive charged surface: 356.588  Negative charged surface: 285.573  Volume: 359.5
  Hydrophobic surface: 491.379  Hydrophilic surface: 150.782
 
 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.