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ENAMINE-ZINC02627932

 MMsINC code: MMs01260171
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)Nc1cc(ccc1)C)C)=O
InChI:   InChI=1/C18H16N2O3S/c1-11-4-3-5-14(8-11)20-17(21)12(2)23-18(22)13-6-7-15-16(9-13)24-10-19-15/h3-10,12H,1-2H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.24928  SlogP: 3.78872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264773  Sterimol/B1: 2.95247  Sterimol/B2: 3.6702  Sterimol/B3: 4.60772
  Sterimol/B4: 4.84087  Sterimol/L: 19.9708 
 
 Surface and Volume Properties
  Accessible surface: 595.579  Positive charged surface: 336.026  Negative charged surface: 259.553  Volume: 315.125
  Hydrophobic surface: 451.046  Hydrophilic surface: 144.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.