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MMsINC code: MMs02812118

Type: Ionized
Formula: C₈H₆Cl₄N₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])C(Cl)(Cl)Cl

InChI:

InChI=1/C8H6Cl4N3O4S2/c9-3-1-4-6(2-5(3)20(13,16)17)21(18,19)15-7(14-4)8(10,11)12/h1-2,7,14-15H,(H-,13,16,17)/q-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.37 kcal/mol

Physical Properties
Molecular Weight: 414.097 g/mol	logS: -4.44194	SlogP: 2.1316	Reactive groups: 0

Topological Properties
Globularity: 0.110171	Sterimol/B1: 2.62354	Sterimol/B2: 2.97791	Sterimol/B3: 4.94693
Sterimol/B4: 6.35957	Sterimol/L: 13.5518

Surface and Volume Properties
Accessible surface: 492.254	Positive charged surface: 100.893	Negative charged surface: 391.361	Volume: 265.5
Hydrophobic surface: 137.618	Hydrophilic surface: 354.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02812117
PUBCHEM-ZINC01481928