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IFLAB-ZINC04504035

 MMsINC code: MMs02056015
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1OC)C1=NC(=O)N2C(=N1)C(=CC=C2)C
InChI:   InChI=1/C18H18N4O4S/c1-11-5-4-8-22-16(11)20-17(21-18(22)24)27-10-15(23)19-13-7-6-12(25-2)9-14(13)26-3/h4-9H,10H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=67.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.91529  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132441  Sterimol/B1: 2.07357  Sterimol/B2: 2.4503  Sterimol/B3: 3.52187
  Sterimol/B4: 8.25396  Sterimol/L: 20.3093 
 
 Surface and Volume Properties
  Accessible surface: 654.161  Positive charged surface: 427.967  Negative charged surface: 226.195  Volume: 346
  Hydrophobic surface: 487.2  Hydrophilic surface: 166.961
 
 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.