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ENAMINE-ZINC03292906

 MMsINC code: MMs01354234
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(CC(=O)Nc1ccccc1C(C)C)c1nncn1-c1ccccc1
InChI:   InChI=1/C19H20N4OS/c1-14(2)16-10-6-7-11-17(16)21-18(24)12-25-19-22-20-13-23(19)15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=108.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -6.51173  SlogP: 4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400291  Sterimol/B1: 2.48318  Sterimol/B2: 3.59634  Sterimol/B3: 4.6284
  Sterimol/B4: 7.18676  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 628.378  Positive charged surface: 367.655  Negative charged surface: 260.723  Volume: 343.25
  Hydrophobic surface: 486.61  Hydrophilic surface: 141.768
 
 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.