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IFLAB-ZINC04499859

 MMsINC code: MMs02055814
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)C1=NC(=O)N2C=C(C=CC2=N1)C
InChI:   InChI=1/C18H18N4O4S/c1-11-4-7-15-20-17(21-18(24)22(15)9-11)27-10-16(23)19-12-5-6-13(25-2)14(8-12)26-3/h4-9H,10H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=71.1569 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: 0.0101431  Sterimol/B1: 2.58238  Sterimol/B2: 3.04396  Sterimol/B3: 4.61008
  Sterimol/B4: 4.95236  Sterimol/L: 21.7159 
 
 Surface and Volume Properties
  Accessible surface: 648.404  Positive charged surface: 420.053  Negative charged surface: 228.351  Volume: 342.5
  Hydrophobic surface: 469.146  Hydrophilic surface: 179.258
 
 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.