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ENAMINE-ZINC03478864

 MMsINC code: MMs01465003
Type: Neutral
Formula: C19H16N2O4S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C19H16N2O4S/c1-11(22)13-4-3-5-15(8-13)21-18(23)12(2)25-19(24)14-6-7-16-17(9-14)26-10-20-16/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=93.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -5.08763  SlogP: 3.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374934  Sterimol/B1: 2.18964  Sterimol/B2: 2.21686  Sterimol/B3: 5.21826
  Sterimol/B4: 7.58342  Sterimol/L: 19.1645 
 
 Surface and Volume Properties
  Accessible surface: 628.701  Positive charged surface: 340.955  Negative charged surface: 287.746  Volume: 332.75
  Hydrophobic surface: 443.747  Hydrophilic surface: 184.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.