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ENAMINE-ZINC03254539

 MMsINC code: MMs01332696
Type: Neutral
Formula: C19H24N2O3S
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(N(C(C)C)CC)cc1)=O
InChI:   InChI=1/C19H24N2O3S/c1-4-21(14(2)3)17-7-5-16(6-8-17)20-18(22)12-24-19(23)11-15-9-10-25-13-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=108.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -4.3873  SlogP: 3.70717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323677  Sterimol/B1: 2.49887  Sterimol/B2: 2.76131  Sterimol/B3: 4.40052
  Sterimol/B4: 6.58763  Sterimol/L: 21.0099 
 
 Surface and Volume Properties
  Accessible surface: 662.627  Positive charged surface: 396.934  Negative charged surface: 265.693  Volume: 352.75
  Hydrophobic surface: 512.319  Hydrophilic surface: 150.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.