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ENAMINE-ZINC03244084

 MMsINC code: MMs01326535
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)Nc1ccc(cc1)C)=O)cccc2
InChI:   InChI=1/C19H18N2O3S/c1-13-6-8-14(9-7-13)20-17(22)12-24-19(23)11-10-18-21-15-4-2-3-5-16(15)25-18/h2-9H,10-12H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.7215 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: 0.0258278  Sterimol/B1: 2.53272  Sterimol/B2: 3.92125  Sterimol/B3: 4.10306
  Sterimol/B4: 6.3461  Sterimol/L: 21.6989 
 
 Surface and Volume Properties
  Accessible surface: 654.286  Positive charged surface: 384.823  Negative charged surface: 269.463  Volume: 329.75
  Hydrophobic surface: 547.094  Hydrophilic surface: 107.192
 
 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.