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AURORAFEINCHEMIE-ZINC03361707

 MMsINC code: MMs00456108
Type: Neutral
Formula: C18H24N4O3S2
SMILES:   s1c(nnc1SCC)NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C
InChI:   InChI=1/C18H24N4O3S2/c1-4-12(3)14(15(23)20-16-21-22-18(27-16)26-5-2)19-17(24)25-11-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,19,24)(H,20,21,23)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.547 g/mol  logS: -6.73879  SlogP: 4.1961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053193  Sterimol/B1: 2.03093  Sterimol/B2: 2.56255  Sterimol/B3: 5.38451
  Sterimol/B4: 9.72715  Sterimol/L: 20.8185 
 
 Surface and Volume Properties
  Accessible surface: 715.51  Positive charged surface: 409.555  Negative charged surface: 305.955  Volume: 377.125
  Hydrophobic surface: 488.627  Hydrophilic surface: 226.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.