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MMsINC code: MMs00444353

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O5S2/c19-15(17-12-5-3-11(4-6-12)16(20)21)14-9-13(10-24-14)25(22,23)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8303 kcal/mol

Physical Properties
Molecular Weight: 380.445 g/mol	logS: -3.59688	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0367174	Sterimol/B1: 3.05619	Sterimol/B2: 3.78983	Sterimol/B3: 4.44653
Sterimol/B4: 6.0363	Sterimol/L: 19.2575

Surface and Volume Properties
Accessible surface: 598.968	Positive charged surface: 323.702	Negative charged surface: 275.267	Volume: 319.125
Hydrophobic surface: 403.071	Hydrophilic surface: 195.897

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

MMs00444354
ASINEX-ZINC06680571