MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC06720182

MMsINC code: MMs00999346

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2)C(=O)[O-])c(cc1)C

InChI:

InChI=1/C19H20N2O6S/c1-13-5-6-16(28(25,26)21-7-9-27-10-8-21)12-17(13)18(22)20-15-4-2-3-14(11-15)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0701 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -4.26368	SlogP: 0.63172	Reactive groups: 0

Topological Properties
Globularity: 0.0707734	Sterimol/B1: 2.15007	Sterimol/B2: 2.17433	Sterimol/B3: 5.97162
Sterimol/B4: 8.95768	Sterimol/L: 17.2158

Surface and Volume Properties
Accessible surface: 628.611	Positive charged surface: 344.107	Negative charged surface: 284.504	Volume: 354.625
Hydrophobic surface: 432.528	Hydrophilic surface: 196.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00999345
CHEMDIV-ZINC06720182