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ASINEX-ZINC00797231

MMsINC code: MMs00168279

Type: Ionized
Formula: C₂₂H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C22H20N2O6S/c1-14-10-11-15(21(25)23-17-7-5-6-16(12-17)22(26)27)13-20(14)31(28,29)24-18-8-3-4-9-19(18)30-2/h3-13,24H,1-2H3,(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)=79.4606 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.468 g/mol	logS: -5.45741	SlogP: 2.42022	Reactive groups: 0

Topological Properties
Globularity: 0.0471434	Sterimol/B1: 2.32538	Sterimol/B2: 3.7865	Sterimol/B3: 3.90892
Sterimol/B4: 9.99839	Sterimol/L: 18.3182

Surface and Volume Properties
Accessible surface: 689.271	Positive charged surface: 362.664	Negative charged surface: 326.607	Volume: 391.625
Hydrophobic surface: 496.782	Hydrophilic surface: 192.489

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:

MMs00168278
ASINEX-ZINC00797231