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ENAMINE-ZINC03230083

 MMsINC code: MMs01318587
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C18H19NO4S/c1-13(14-6-3-2-4-7-14)19-17(21)12-23-18(22)10-9-15(20)16-8-5-11-24-16/h2-8,11,13H,9-10,12H2,1H3,(H,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -3.93615  SlogP: 3.2271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244774  Sterimol/B1: 2.128  Sterimol/B2: 2.31802  Sterimol/B3: 5.01124
  Sterimol/B4: 6.12137  Sterimol/L: 21.4756 
 
 Surface and Volume Properties
  Accessible surface: 642.145  Positive charged surface: 350.283  Negative charged surface: 291.862  Volume: 327.125
  Hydrophobic surface: 507.116  Hydrophilic surface: 135.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.