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MMsINC code: MMs00229758

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H18N2O5S2/c1-3-18(4-2)25(22,23)13-9-14(24-10-13)15(19)17-12-7-5-6-11(8-12)16(20)21/h5-10H,3-4H2,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9264 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.69892	SlogP: 2.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0540417	Sterimol/B1: 2.21458	Sterimol/B2: 4.08333	Sterimol/B3: 5.93806
Sterimol/B4: 6.27647	Sterimol/L: 16.4756

Surface and Volume Properties
Accessible surface: 607.431	Positive charged surface: 318.536	Negative charged surface: 288.895	Volume: 329.375
Hydrophobic surface: 373.562	Hydrophilic surface: 233.869

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

MMs00229759
ASINEX-ZINC01159111