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IFLAB-ZINC04503829

 MMsINC code: MMs02055920
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1OC)C1=NC(=O)N2C(=N1)C=C(C=C2)C
InChI:   InChI=1/C18H18N4O4S/c1-11-6-7-22-15(8-11)20-17(21-18(22)24)27-10-16(23)19-13-5-4-12(25-2)9-14(13)26-3/h4-9H,10H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=67.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -5.22874  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108877  Sterimol/B1: 2.54908  Sterimol/B2: 3.16723  Sterimol/B3: 3.3119
  Sterimol/B4: 7.09847  Sterimol/L: 21.5137 
 
 Surface and Volume Properties
  Accessible surface: 652.423  Positive charged surface: 424.948  Negative charged surface: 227.476  Volume: 342.5
  Hydrophobic surface: 476.988  Hydrophilic surface: 175.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.