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IFLAB-ZINC03866374

 MMsINC code: MMs02005916
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C19H20N2O6S/c22-18(20-17(19(23)24)14-4-2-1-3-5-14)15-6-8-16(9-7-15)28(25,26)21-10-12-27-13-11-21/h1-9,17H,10-13H2,(H,20,22)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.49979  SlogP: 1.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581651  Sterimol/B1: 2.7652  Sterimol/B2: 3.73021  Sterimol/B3: 4.98841
  Sterimol/B4: 6.68606  Sterimol/L: 18.4355 
 
 Surface and Volume Properties
  Accessible surface: 644.509  Positive charged surface: 374.517  Negative charged surface: 269.992  Volume: 351.5
  Hydrophobic surface: 459.933  Hydrophilic surface: 184.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02005917
IFLAB-ZINC03866374