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MMsINC code: MMs01832869

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₇S-

SMILES:

Clc1cc(S(=O)(=O)Nc2c3cc(OC)c(OC)cc3[nH]c2C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C18H17ClN2O7S/c1-26-12-5-4-9(19)6-15(12)29(24,25)21-16-10-7-13(27-2)14(28-3)8-11(10)20-17(16)18(22)23/h4-8,20-21H,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.617 kcal/mol

Physical Properties
Molecular Weight: 439.852 g/mol	logS: -4.60482	SlogP: 2.0114	Reactive groups: 0

Topological Properties
Globularity: 0.2786	Sterimol/B1: 4.04087	Sterimol/B2: 5.09273	Sterimol/B3: 5.42223
Sterimol/B4: 7.08559	Sterimol/L: 13.8236

Surface and Volume Properties
Accessible surface: 593.041	Positive charged surface: 333.127	Negative charged surface: 256.77	Volume: 359.625
Hydrophobic surface: 416.568	Hydrophilic surface: 176.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01832868
IBS-ZINC02325588