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PUBCHEM-ZINC05909196

 MMsINC code: MMs03440320
Type: Neutral
Formula: C19H19N3OS
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C19H19N3OS/c1-13(2)11-14-3-5-15(6-4-14)17-12-24-19(21-17)22-18(23)16-7-9-20-10-8-16/h3-10,12-13H,11H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=71.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.98286  SlogP: 4.65587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179668  Sterimol/B1: 2.47024  Sterimol/B2: 4.20544  Sterimol/B3: 4.24539
  Sterimol/B4: 5.27031  Sterimol/L: 20.2333 
 
 Surface and Volume Properties
  Accessible surface: 601.623  Positive charged surface: 371.62  Negative charged surface: 230.004  Volume: 329.125
  Hydrophobic surface: 485.841  Hydrophilic surface: 115.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.