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ENAMINE-ZINC02651016

 MMsINC code: MMs01275413
Type: Neutral
Formula: C18H21N5OS2
SMILES:   s1c(nnc1SCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)C
InChI:   InChI=1/C18H21N5OS2/c1-12-20-21-17(26-12)25-11-16(24)19-15-10-14(18(2,3)4)22-23(15)13-8-6-5-7-9-13/h5-10H,11H2,1-4H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=109.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.532 g/mol  logS: -5.71708  SlogP: 4.06052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326381  Sterimol/B1: 3.35074  Sterimol/B2: 3.76147  Sterimol/B3: 4.67687
  Sterimol/B4: 8.43579  Sterimol/L: 18.791 
 
 Surface and Volume Properties
  Accessible surface: 671.557  Positive charged surface: 356.979  Negative charged surface: 314.578  Volume: 359.5
  Hydrophobic surface: 502.107  Hydrophilic surface: 169.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.