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CHEMDIV-ZINC01142658

MMsINC code: MMs00863213

Type: Ionized
Formula: C₂₂H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H20N2O6S/c1-2-30-17-12-10-16(11-13-17)24-31(28,29)18-7-5-6-15(14-18)21(25)23-20-9-4-3-8-19(20)22(26)27/h3-14,24H,2H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.468 g/mol	logS: -5.62415	SlogP: 2.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0602805	Sterimol/B1: 2.47817	Sterimol/B2: 3.13285	Sterimol/B3: 4.83996
Sterimol/B4: 9.63098	Sterimol/L: 19.7849

Surface and Volume Properties
Accessible surface: 688.349	Positive charged surface: 367.232	Negative charged surface: 321.117	Volume: 391.625
Hydrophobic surface: 470.169	Hydrophilic surface: 218.18

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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Parent related molecule:

MMs00863212
CHEMDIV-ZINC01142658