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MMsINC code: MMs00445205

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NC(C)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H16N2O5S2/c1-9(2)17-24(21,22)10-7-13(23-8-10)14(18)16-12-6-4-3-5-11(12)15(19)20/h3-9,17H,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)=47.7606 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.62334	SlogP: 2.3853	Reactive groups: 0

Topological Properties
Globularity: 0.0598681	Sterimol/B1: 2.53584	Sterimol/B2: 4.57105	Sterimol/B3: 5.23462
Sterimol/B4: 5.61376	Sterimol/L: 17.1106

Surface and Volume Properties
Accessible surface: 575.977	Positive charged surface: 295.963	Negative charged surface: 280.014	Volume: 307.75
Hydrophobic surface: 336.149	Hydrophilic surface: 239.828

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00445206
ASINEX-ZINC06681726