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MMsINC code: MMs02719674

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.005 kcal/mol

Physical Properties
Molecular Weight: 416.478 g/mol	logS: -4.86836	SlogP: 3.5237	Reactive groups: 0

Topological Properties
Globularity: 0.0869113	Sterimol/B1: 3.27163	Sterimol/B2: 3.62025	Sterimol/B3: 4.89435
Sterimol/B4: 7.55806	Sterimol/L: 16.214

Surface and Volume Properties
Accessible surface: 625.395	Positive charged surface: 314.42	Negative charged surface: 310.974	Volume: 351
Hydrophobic surface: 452.937	Hydrophilic surface: 172.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02719675
PUBCHEM-ZINC00645309