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MMsINC code: MMs00444168

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N(CC)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H16N2O5S2/c1-3-17(2)24(21,22)10-8-13(23-9-10)14(18)16-12-7-5-4-6-11(12)15(19)20/h4-9H,3H2,1-2H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3032 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.37171	SlogP: 2.339	Reactive groups: 0

Topological Properties
Globularity: 0.065151	Sterimol/B1: 3.02207	Sterimol/B2: 3.50555	Sterimol/B3: 4.81309
Sterimol/B4: 6.29157	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 570.319	Positive charged surface: 311.959	Negative charged surface: 258.359	Volume: 311.625
Hydrophobic surface: 375.401	Hydrophilic surface: 194.918

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

MMs00444169
ASINEX-ZINC06680350