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ENAMINE-ZINC04948070

 MMsINC code: MMs01568748
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O2S/c1-13-15(9-11-24-13)17-20-21-18(22(17)2)25-12-16(23)19-10-8-14-6-4-3-5-7-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=57.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -6.10017  SlogP: 3.19369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244394  Sterimol/B1: 2.06533  Sterimol/B2: 3.31468  Sterimol/B3: 3.76714
  Sterimol/B4: 6.78419  Sterimol/L: 22.0475 
 
 Surface and Volume Properties
  Accessible surface: 652.701  Positive charged surface: 387.455  Negative charged surface: 265.247  Volume: 340.625
  Hydrophobic surface: 522.289  Hydrophilic surface: 130.412
 
 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.