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ENAMINE-ZINC04948060

 MMsINC code: MMs01568741
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O2S/c1-12(14-7-5-4-6-8-14)19-16(23)11-25-18-21-20-17(22(18)3)15-9-10-24-13(15)2/h4-10,12H,11H2,1-3H3,(H,19,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -6.36591  SlogP: 3.80772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431264  Sterimol/B1: 2.40601  Sterimol/B2: 2.81542  Sterimol/B3: 4.6212
  Sterimol/B4: 6.65062  Sterimol/L: 19.8902 
 
 Surface and Volume Properties
  Accessible surface: 642.613  Positive charged surface: 369.264  Negative charged surface: 273.349  Volume: 339.5
  Hydrophobic surface: 505.638  Hydrophilic surface: 136.975
 
 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.