MMsINC Database Search


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MMsINC code: MMs00021120

Type: Ionized
Formula: C₇H₇ClN₃O₄S₂-

SMILES:

Clc1cc2NCNS(=O)(=O)c2cc1S(=O)([O-])=[NH]

InChI:

InChI=1/C7H7ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H-,9,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.3664 kcal/mol

Physical Properties
Molecular Weight: 296.735 g/mol	logS: -1.85895	SlogP: -0.0271	Reactive groups: 0

Topological Properties
Globularity: 0.0693872	Sterimol/B1: 2.83597	Sterimol/B2: 3.08731	Sterimol/B3: 3.4752
Sterimol/B4: 6.24353	Sterimol/L: 12.0029

Surface and Volume Properties
Accessible surface: 411.528	Positive charged surface: 146.651	Negative charged surface: 264.877	Volume: 205.125
Hydrophobic surface: 171.186	Hydrophilic surface: 240.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00021119
ALFAAESAR-ZINC00896569