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PUBCHEM-ZINC06118135

 MMsINC code: MMs03547169
Type: Neutral
Formula: C19H19N3OS
SMILES:   s1cc(nc1NC(=O)c1cccnc1)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H19N3OS/c1-3-13(2)14-6-8-15(9-7-14)17-12-24-19(21-17)22-18(23)16-5-4-10-20-11-16/h4-13H,3H2,1-2H3,(H,21,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.98286  SlogP: 4.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189297  Sterimol/B1: 2.38519  Sterimol/B2: 3.19261  Sterimol/B3: 4.87108
  Sterimol/B4: 5.53309  Sterimol/L: 20.3292 
 
 Surface and Volume Properties
  Accessible surface: 608.226  Positive charged surface: 372.916  Negative charged surface: 235.31  Volume: 325.625
  Hydrophobic surface: 488.668  Hydrophilic surface: 119.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.