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ENAMINE-ZINC04501190

 MMsINC code: MMs01543657
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H20N4OS/c1-14-8-6-7-11-17(14)23-13-20-22-19(23)25-12-18(24)21-15(2)16-9-4-3-5-10-16/h3-11,13,15H,12H2,1-2H3,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.75254  SlogP: 3.64072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702613  Sterimol/B1: 2.37016  Sterimol/B2: 3.68183  Sterimol/B3: 5.75975
  Sterimol/B4: 6.15211  Sterimol/L: 18.2541 
 
 Surface and Volume Properties
  Accessible surface: 632.2  Positive charged surface: 358.447  Negative charged surface: 273.752  Volume: 342.5
  Hydrophobic surface: 513.452  Hydrophilic surface: 118.748
 
 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.