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ASINEX-ZINC00616145

 MMsINC code: MMs00141212
Type: Neutral
Formula: C17H18N4O2S
SMILES:   s1cc(nc1NC(=O)CN1C=Nc2c(cccc2)C1=O)C(C)(C)C
InChI:   InChI=1/C17H18N4O2S/c1-17(2,3)13-9-24-16(19-13)20-14(22)8-21-10-18-12-7-5-4-6-11(12)15(21)23/h4-7,9-10H,8H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=58.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -4.36824  SlogP: 3.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055023  Sterimol/B1: 2.48184  Sterimol/B2: 2.80299  Sterimol/B3: 4.74451
  Sterimol/B4: 5.52165  Sterimol/L: 18.3599 
 
 Surface and Volume Properties
  Accessible surface: 583.414  Positive charged surface: 356.728  Negative charged surface: 226.686  Volume: 316.625
  Hydrophobic surface: 403.456  Hydrophilic surface: 179.958
 
 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.