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ENAMINE-ZINC04516511

 MMsINC code: MMs01545277
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1cccc1-c1nnc(SC(C(OCC)=O)c2ccccc2)n1CC
InChI:   InChI=1/C18H19N3O2S2/c1-3-21-16(14-11-8-12-24-14)19-20-18(21)25-15(17(22)23-4-2)13-9-6-5-7-10-13/h5-12,15H,3-4H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -6.63923  SlogP: 4.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135036  Sterimol/B1: 2.51592  Sterimol/B2: 5.00423  Sterimol/B3: 6.18581
  Sterimol/B4: 6.69109  Sterimol/L: 17.5722 
 
 Surface and Volume Properties
  Accessible surface: 625.965  Positive charged surface: 356.876  Negative charged surface: 269.09  Volume: 344.625
  Hydrophobic surface: 509.964  Hydrophilic surface: 116.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.