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MMsINC code: MMs00877870

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C16H20N2O4S2/c1-12(2)11-13-3-7-16(8-4-13)24(21,22)18-14-5-9-15(10-6-14)23(17,19)20/h3-10,12,18H,11H2,1-2H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.487 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -5.29291	SlogP: 2.33327	Reactive groups: 0

Topological Properties
Globularity: 0.0901094	Sterimol/B1: 3.13245	Sterimol/B2: 3.673	Sterimol/B3: 4.09447
Sterimol/B4: 7.70582	Sterimol/L: 16.602

Surface and Volume Properties
Accessible surface: 583.842	Positive charged surface: 328.053	Negative charged surface: 255.789	Volume: 322.5
Hydrophobic surface: 331.878	Hydrophilic surface: 251.964

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

MMs00877871
CHEMDIV-ZINC02464674