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CHEMSTAR-ZINC04016504

 MMsINC code: MMs01087521
Type: Neutral
Formula: C19H17N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(C)/C/1=N/c1ccc(cc1)C
InChI:   InChI=1/C19H17N3OS2/c1-12-8-10-13(11-9-12)20-19-22(3)17(23)16(25-19)18-21(2)14-6-4-5-7-15(14)24-18/h4-11H,1-3H3/b18-16-,20-19-

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Potential Energy
Epot(MMFF94)=113.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -6.02711  SlogP: 4.59892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246601  Sterimol/B1: 2.75681  Sterimol/B2: 2.84438  Sterimol/B3: 3.305
  Sterimol/B4: 8.27775  Sterimol/L: 18.0211 
 
 Surface and Volume Properties
  Accessible surface: 603.671  Positive charged surface: 371.868  Negative charged surface: 231.803  Volume: 336.25
  Hydrophobic surface: 504.723  Hydrophilic surface: 98.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.