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ENAMINE-ZINC03282604

 MMsINC code: MMs01348831
Type: Tautomer
Formula: C19H17N3OS
SMILES:   s1c2c(nc1C1CC(=O)N(C(C)c3ccccc3)C1=N)cccc2
InChI:   InChI=1/C19H17N3OS/c1-12(13-7-3-2-4-8-13)22-17(23)11-14(18(22)20)19-21-15-9-5-6-10-16(15)24-19/h2-10,12,14,20H,11H2,1H3/b20-18-/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=61.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -4.59192  SlogP: 4.44617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490775  Sterimol/B1: 2.11514  Sterimol/B2: 3.74929  Sterimol/B3: 4.06428
  Sterimol/B4: 6.55838  Sterimol/L: 17.7003 
 
 Surface and Volume Properties
  Accessible surface: 561.601  Positive charged surface: 298.251  Negative charged surface: 263.35  Volume: 316.75
  Hydrophobic surface: 456.036  Hydrophilic surface: 105.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01348830
ENAMINE-ZINC03282604