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MAYBRIDGE-ZINC04297030

 MMsINC code: MMs02163028
Type: Ionized
Formula: C19H21N2O5S-
SMILES:   S(=O)(=O)(Nc1cc(C(=O)[O-])c(N2CC(OC(C2)C)C)cc1)c1ccccc1
InChI:   InChI=1/C19H22N2O5S/c1-13-11-21(12-14(2)26-13)18-9-8-15(10-17(18)19(22)23)20-27(24,25)16-6-4-3-5-7-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,22,23)/p-1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -4.14988  SlogP: 1.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11131  Sterimol/B1: 2.19889  Sterimol/B2: 3.97382  Sterimol/B3: 4.74345
  Sterimol/B4: 7.48196  Sterimol/L: 15.4541 
 
 Surface and Volume Properties
  Accessible surface: 605.345  Positive charged surface: 349.324  Negative charged surface: 256.02  Volume: 352.375
  Hydrophobic surface: 405.942  Hydrophilic surface: 199.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02163027
MAYBRIDGE-ZINC04297030