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IFLAB-ZINC04518889

 MMsINC code: MMs02058128
Type: Neutral
Formula: C17H20N2O6S
SMILES:   S(=O)(=O)(C(CNC(=O)C(=O)NCCOC)c1occc1)c1ccccc1
InChI:   InChI=1/C17H20N2O6S/c1-24-11-9-18-16(20)17(21)19-12-15(14-8-5-10-25-14)26(22,23)13-6-3-2-4-7-13/h2-8,10,15H,9,11-12H2,1H3,(H,18,20)(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -3.53282  SlogP: 0.7689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041669  Sterimol/B1: 2.8451  Sterimol/B2: 4.85289  Sterimol/B3: 4.95677
  Sterimol/B4: 5.85867  Sterimol/L: 19.0442 
 
 Surface and Volume Properties
  Accessible surface: 636.99  Positive charged surface: 407.534  Negative charged surface: 229.456  Volume: 339.625
  Hydrophobic surface: 488.917  Hydrophilic surface: 148.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.