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ENAMINE-ZINC02664603

 MMsINC code: MMs01284455
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)Nc1cc(ccc1)C)=O)cccc2
InChI:   InChI=1/C19H18N2O3S/c1-13-5-4-6-14(11-13)20-17(22)12-24-19(23)10-9-18-21-15-7-2-3-8-16(15)25-18/h2-8,11H,9-10,12H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.69728  SlogP: 3.71919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029673  Sterimol/B1: 3.08395  Sterimol/B2: 4.17788  Sterimol/B3: 4.61015
  Sterimol/B4: 4.99683  Sterimol/L: 21.9203 
 
 Surface and Volume Properties
  Accessible surface: 646.845  Positive charged surface: 380.873  Negative charged surface: 265.972  Volume: 331.25
  Hydrophobic surface: 538.501  Hydrophilic surface: 108.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.