MMsINC Database Search


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MMsINC code: MMs00443816

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.104 kcal/mol

Physical Properties
Molecular Weight: 410.471 g/mol	logS: -3.64937	SlogP: 2.02792	Reactive groups: 0

Topological Properties
Globularity: 0.0255141	Sterimol/B1: 2.52022	Sterimol/B2: 2.67374	Sterimol/B3: 4.27637
Sterimol/B4: 7.3577	Sterimol/L: 20.0483

Surface and Volume Properties
Accessible surface: 621.482	Positive charged surface: 350.515	Negative charged surface: 270.967	Volume: 343.75
Hydrophobic surface: 418.005	Hydrophilic surface: 203.477

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00443817
ASINEX-ZINC06679797