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IFLAB-ZINC00190346

 MMsINC code: MMs01977023
Type: Tautomer
Formula: C19H17N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3C)c2NC(=O)c2ccccc2)C1
InChI:   InChI=1/C19H17N3OS/c1-13-7-5-6-10-17(13)22-18(15-11-24-12-16(15)21-22)20-19(23)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=131.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -5.22127  SlogP: 4.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676744  Sterimol/B1: 2.35499  Sterimol/B2: 4.49553  Sterimol/B3: 5.5624
  Sterimol/B4: 7.75327  Sterimol/L: 14.2172 
 
 Surface and Volume Properties
  Accessible surface: 571.442  Positive charged surface: 319.418  Negative charged surface: 252.024  Volume: 318.125
  Hydrophobic surface: 473.775  Hydrophilic surface: 97.667
 
 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:


MMs01977022
IFLAB-ZINC00190346