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CHEMDIV-ZINC00190348

 MMsINC code: MMs00837289
Type: Tautomer
Formula: C19H17N3OS
SMILES:   S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)c2ccccc2)C1
InChI:   InChI=1/C19H17N3OS/c1-13-7-9-15(10-8-13)22-18(16-11-24-12-17(16)21-22)20-19(23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=127.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -5.53472  SlogP: 4.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523347  Sterimol/B1: 2.81797  Sterimol/B2: 3.13341  Sterimol/B3: 3.18549
  Sterimol/B4: 9.83927  Sterimol/L: 14.6807 
 
 Surface and Volume Properties
  Accessible surface: 579.974  Positive charged surface: 316.358  Negative charged surface: 263.616  Volume: 319.625
  Hydrophobic surface: 478.632  Hydrophilic surface: 101.342
 
 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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Parent related molecule:


MMs00837288
CHEMDIV-ZINC00190348