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MMsINC code: MMs01725354

Type: Ionized
Formula: C₈H₇Cl₃N₃O₄S₂-

SMILES:

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

InChI:

InChI=1/C8H7Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H-,12,15,16)/q-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.163545 kcal/mol

Physical Properties
Molecular Weight: 379.652 g/mol	logS: -3.44547	SlogP: 1.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0921497	Sterimol/B1: 2.95278	Sterimol/B2: 3.16113	Sterimol/B3: 3.58685
Sterimol/B4: 6.36632	Sterimol/L: 13.9455

Surface and Volume Properties
Accessible surface: 475.744	Positive charged surface: 111.686	Negative charged surface: 364.059	Volume: 252.5
Hydrophobic surface: 152.939	Hydrophilic surface: 322.805

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:

MMs01725353
FDA-ZINC00897234