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MMsINC code: MMs01526859

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC=C)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H13Cl2NO4S/c1-2-9-19(13-6-4-12(17)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)18/h2-8,10H,1,9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0471 kcal/mol

Physical Properties
Molecular Weight: 385.247 g/mol	logS: -5.31696	SlogP: 2.7382	Reactive groups: 0

Topological Properties
Globularity: 0.214444	Sterimol/B1: 2.15679	Sterimol/B2: 3.4431	Sterimol/B3: 5.18967
Sterimol/B4: 9.99311	Sterimol/L: 12.7002

Surface and Volume Properties
Accessible surface: 554.929	Positive charged surface: 206.048	Negative charged surface: 348.882	Volume: 317.375
Hydrophobic surface: 364.01	Hydrophilic surface: 190.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01526858
ENAMINE-ZINC03884882