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CHEMDIV-ZINC06743692

 MMsINC code: MMs01008389
Type: Neutral
Formula: C19H17N3S2
SMILES:   s1cccc1C1=NC(=Nc2cc(ccc2N1)C(C)C)c1sccc1
InChI:   InChI=1/C19H17N3S2/c1-12(2)13-7-8-14-15(11-13)21-19(17-6-4-10-24-17)22-18(20-14)16-5-3-9-23-16/h3-12H,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=78.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -6.99568  SlogP: 5.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303364  Sterimol/B1: 2.37449  Sterimol/B2: 4.87346  Sterimol/B3: 6.43231
  Sterimol/B4: 7.42979  Sterimol/L: 15.5848 
 
 Surface and Volume Properties
  Accessible surface: 590.136  Positive charged surface: 292.375  Negative charged surface: 297.761  Volume: 332.25
  Hydrophobic surface: 517.702  Hydrophilic surface: 72.434
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.