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ENAMINE-ZINC02627804

 MMsINC code: MMs01260079
Type: Neutral
Formula: C19H18N4OS
SMILES:   s1c2cc(ccc2nc1NC(=O)Cn1c2c(nc1CC)cccc2)C
InChI:   InChI=1/C19H18N4OS/c1-3-17-20-13-6-4-5-7-15(13)23(17)11-18(24)22-19-21-14-9-8-12(2)10-16(14)25-19/h4-10H,3,11H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=54.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -5.64985  SlogP: 4.42189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102732  Sterimol/B1: 2.53096  Sterimol/B2: 2.56265  Sterimol/B3: 5.88179
  Sterimol/B4: 8.44908  Sterimol/L: 16.92 
 
 Surface and Volume Properties
  Accessible surface: 610.191  Positive charged surface: 359.959  Negative charged surface: 250.232  Volume: 334.125
  Hydrophobic surface: 507.71  Hydrophilic surface: 102.481
 
 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.