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CHEMDIV-ZINC06752367

 MMsINC code: MMs01015559
Type: Tautomer
Formula: C18H20N4OS
SMILES:   S(C(CC)C(=O)Nc1cc(ccc1C)C)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C18H20N4OS/c1-4-16(17(23)20-14-9-11(2)5-6-12(14)3)24-18-21-13-7-8-19-10-15(13)22-18/h5-10,16,19H,4H2,1-3H3,(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.32938  SlogP: 4.03574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24257  Sterimol/B1: 2.41187  Sterimol/B2: 4.77754  Sterimol/B3: 4.88136
  Sterimol/B4: 9.92979  Sterimol/L: 13.9809 
 
 Surface and Volume Properties
  Accessible surface: 610.578  Positive charged surface: 350.2  Negative charged surface: 260.378  Volume: 327.375
  Hydrophobic surface: 497.917  Hydrophilic surface: 112.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01015558
CHEMDIV-ZINC06752367