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MMsINC code: MMs00445193

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NC2CCCCC2)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H20N2O5S2/c21-17(19-15-9-5-4-8-14(15)18(22)23)16-10-13(11-26-16)27(24,25)20-12-6-2-1-3-7-12/h4-5,8-12,20H,1-3,6-7H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.222 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.44006	SlogP: 3.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0530629	Sterimol/B1: 2.83356	Sterimol/B2: 4.9866	Sterimol/B3: 5.24518
Sterimol/B4: 5.74617	Sterimol/L: 18.2948

Surface and Volume Properties
Accessible surface: 633.981	Positive charged surface: 353.535	Negative charged surface: 280.446	Volume: 348.375
Hydrophobic surface: 440.13	Hydrophilic surface: 193.851

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

MMs00445194
ASINEX-ZINC06681720