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ENAMINE-ZINC00137220

 MMsINC code: MMs01225212
Type: Neutral
Formula: C19H17NO3S
SMILES:   s1cc(-c2ccc(Oc3ccccc3)cc2)c(C(OCC)=O)c1N
InChI:   InChI=1/C19H17NO3S/c1-2-22-19(21)17-16(12-24-18(17)20)13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-12H,2,20H2,1H3

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Potential Energy
Epot(MMFF94)=81.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -5.9888  SlogP: 4.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683922  Sterimol/B1: 2.41135  Sterimol/B2: 2.42593  Sterimol/B3: 4.6068
  Sterimol/B4: 8.95422  Sterimol/L: 16.2453 
 
 Surface and Volume Properties
  Accessible surface: 577.805  Positive charged surface: 314.599  Negative charged surface: 263.205  Volume: 320.25
  Hydrophobic surface: 477.829  Hydrophilic surface: 99.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.