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CHEMDIV-ZINC02928570

MMsINC code: MMs00893139

Type: Ionized
Formula: C19H18N3O6S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])c1ccc(cc1)C(C)C)c1cc2NC(=O)C(=O)Nc2cc
1
InChI:   InChI=1/C19H19N3O6S/c1-11(2)12-3-5-13(6-4-12)22(10-17(23)24)29(27,28)14-7-8-15-16(9-14)21-19(26)18(25)20-15/h3-9,11H,10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.434 g/mol  logS: -5.43597  SlogP: 0.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165229  Sterimol/B1: 3.30649  Sterimol/B2: 5.20991  Sterimol/B3: 5.77944
  Sterimol/B4: 8.33381  Sterimol/L: 13.4551 
 
 Surface and Volume Properties
  Accessible surface: 607.711  Positive charged surface: 320.073  Negative charged surface: 287.638  Volume: 358.75
  Hydrophobic surface: 291.021  Hydrophilic surface: 316.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00893138
CHEMDIV-ZINC02928570