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ENAMINE-ZINC06497387

 MMsINC code: MMs01663996
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1cccc1C1NC(=O)NC(COC(=O)\C=C\C=C\C)=C1C(OCC)=O
InChI:   InChI=1/C18H20N2O5S/c1-3-5-6-9-14(21)25-11-12-15(17(22)24-4-2)16(20-18(23)19-12)13-8-7-10-26-13/h3,5-10,16H,4,11H2,1-2H3,(H2,19,20,23)/b5-3+,9-6+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -5.0116  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438494  Sterimol/B1: 2.50364  Sterimol/B2: 2.90939  Sterimol/B3: 4.27717
  Sterimol/B4: 10.1782  Sterimol/L: 19.5747 
 
 Surface and Volume Properties
  Accessible surface: 662.194  Positive charged surface: 373.802  Negative charged surface: 288.392  Volume: 345.875
  Hydrophobic surface: 461.801  Hydrophilic surface: 200.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.