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ENAMINE-ZINC04836080

 MMsINC code: MMs01555800
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OC(C(=O)NC1CC1)C)=O
InChI:   InChI=1/C18H20N2O6S/c1-12(17(21)20-14-6-7-14)26-18(22)13-4-8-16(9-5-13)27(23,24)19-11-15-3-2-10-25-15/h2-5,8-10,12,14,19H,6-7,11H2,1H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.17622  SlogP: 1.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573843  Sterimol/B1: 2.29487  Sterimol/B2: 3.40239  Sterimol/B3: 6.03624
  Sterimol/B4: 6.34063  Sterimol/L: 20.8659 
 
 Surface and Volume Properties
  Accessible surface: 680.432  Positive charged surface: 360.347  Negative charged surface: 320.085  Volume: 351.75
  Hydrophobic surface: 441.553  Hydrophilic surface: 238.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.