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MMsINC code: MMs02719675

Type: Ionized
Formula: C₁₉H₁₅N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H16N2O5S2/c1-21(13-7-3-2-4-8-13)28(25,26)14-11-17(27-12-14)18(22)20-16-10-6-5-9-15(16)19(23)24/h2-12H,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)=45.9463 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -5.12881	SlogP: 2.189	Reactive groups: 0

Topological Properties
Globularity: 0.15218	Sterimol/B1: 3.47852	Sterimol/B2: 3.96296	Sterimol/B3: 6.04843
Sterimol/B4: 7.12883	Sterimol/L: 15.2531

Surface and Volume Properties
Accessible surface: 602.166	Positive charged surface: 284.943	Negative charged surface: 317.224	Volume: 355.875
Hydrophobic surface: 446.815	Hydrophilic surface: 155.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02719674
PUBCHEM-ZINC00645309