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ENAMINE-ZINC02661534

 MMsINC code: MMs01282539
Type: Neutral
Formula: C18H16N4O3S
SMILES:   S=C(n1ncc(C(=O)c2cc(OC)ccc2O)c1N)Nc1ccccc1
InChI:   InChI=1/C18H16N4O3S/c1-25-12-7-8-15(23)13(9-12)16(24)14-10-20-22(17(14)19)18(26)21-11-5-3-2-4-6-11/h2-10,23H,19H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=175.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -4.79566  SlogP: 2.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410397  Sterimol/B1: 2.10807  Sterimol/B2: 4.06282  Sterimol/B3: 4.0943
  Sterimol/B4: 5.50112  Sterimol/L: 20.0605 
 
 Surface and Volume Properties
  Accessible surface: 598.795  Positive charged surface: 358.527  Negative charged surface: 240.268  Volume: 328.375
  Hydrophobic surface: 411.295  Hydrophilic surface: 187.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.