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CHEMDIV-ZINC05051127

MMsINC code: MMs00983481

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

s1c-2c(cc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)COc1c-2cccc1

InChI:

InChI=1/C20H18N2O4S2/c21-28(24,25)15-7-5-13(6-8-15)9-10-22-20(23)18-11-14-12-26-17-4-2-1-3-16(17)19(14)27-18/h1-8,11H,9-10,12H2,(H,22,23)(H2,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2228 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -5.96162	SlogP: 3.19377	Reactive groups: 0

Topological Properties
Globularity: 0.0210941	Sterimol/B1: 2.54694	Sterimol/B2: 3.49925	Sterimol/B3: 3.75656
Sterimol/B4: 7.23548	Sterimol/L: 22.1464

Surface and Volume Properties
Accessible surface: 672.1	Positive charged surface: 357.253	Negative charged surface: 314.848	Volume: 360.375
Hydrophobic surface: 467.361	Hydrophilic surface: 204.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00983482
CHEMDIV-ZINC05051127