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ENAMINE-ZINC03265521

 MMsINC code: MMs01339416
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.71556  SlogP: 2.54077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261634  Sterimol/B1: 3.86596  Sterimol/B2: 4.28862  Sterimol/B3: 5.1674
  Sterimol/B4: 5.54461  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 562.873  Positive charged surface: 337.734  Negative charged surface: 222.63  Volume: 348.5
  Hydrophobic surface: 342.461  Hydrophilic surface: 220.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01339417
ENAMINE-ZINC03265521