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ENAMINE-ZINC03230082

 MMsINC code: MMs01318586
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-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8058 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: 0.0245059  Sterimol/B1: 2.12856  Sterimol/B2: 2.31792  Sterimol/B3: 5.01286
  Sterimol/B4: 6.12112  Sterimol/L: 21.4744 
 
 Surface and Volume Properties
  Accessible surface: 635.906  Positive charged surface: 348.126  Negative charged surface: 287.78  Volume: 327.25
  Hydrophobic surface: 504.078  Hydrophilic surface: 131.828
 
 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.