MMsINC Database Search


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MMsINC code: MMs00444539

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)c1ccccc1C(O)=O

InChI:

InChI=1/C17H18N2O6S2/c1-18(14-5-3-2-4-13(14)17(21)22)16(20)15-10-12(11-26-15)27(23,24)19-6-8-25-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.908 kcal/mol

Physical Properties
Molecular Weight: 410.471 g/mol	logS: -3.22999	SlogP: 1.7438	Reactive groups: 0

Topological Properties
Globularity: 0.149735	Sterimol/B1: 2.38751	Sterimol/B2: 4.13759	Sterimol/B3: 5.62656
Sterimol/B4: 7.58794	Sterimol/L: 14.3456

Surface and Volume Properties
Accessible surface: 594.178	Positive charged surface: 388.981	Negative charged surface: 205.197	Volume: 339.875
Hydrophobic surface: 425.092	Hydrophilic surface: 169.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00444540
ASINEX-ZINC06680840