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ENAMINE-ZINC06114824

 MMsINC code: MMs01658380
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NCCOC)=O
InChI:   InChI=1/C17H18N2O5S/c1-23-8-7-18-15(20)11-24-17(22)12-4-2-5-13(10-12)19-16(21)14-6-3-9-25-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=74.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -3.85848  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127285  Sterimol/B1: 2.45851  Sterimol/B2: 2.95335  Sterimol/B3: 3.65336
  Sterimol/B4: 7.81414  Sterimol/L: 22.0781 
 
 Surface and Volume Properties
  Accessible surface: 658.328  Positive charged surface: 407.18  Negative charged surface: 251.148  Volume: 328.375
  Hydrophobic surface: 522.018  Hydrophilic surface: 136.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.