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CHEMBLOCK-ZINC04580864

 MMsINC code: MMs00559340
Type: Ionized
Formula: C19H21N2O6S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCC)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H22N2O6S/c1-3-27-16-8-4-14(5-9-16)18(12-19(23)24)21-28(25,26)17-10-6-15(7-11-17)20-13(2)22/h4-11,18,21H,3,12H2,1-2H3,(H,20,22)(H,23,24)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -3.71601  SlogP: 1.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136039  Sterimol/B1: 2.03324  Sterimol/B2: 4.64615  Sterimol/B3: 4.71892
  Sterimol/B4: 11.1189  Sterimol/L: 14.5166 
 
 Surface and Volume Properties
  Accessible surface: 653.594  Positive charged surface: 364.023  Negative charged surface: 289.571  Volume: 367.5
  Hydrophobic surface: 411.164  Hydrophilic surface: 242.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00559339
CHEMBLOCK-ZINC04580864