MMsINC Database Search


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MMsINC code: MMs00049431

Type: Ionized
Formula: C₆H₆ClN₃O₄S₂-2

SMILES:

Clc1cc(N)c(S(=O)([O-])=[NH])cc1S(=O)([O-])=[NH]

InChI:

InChI=1/C6H6ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2-2,9,10,11,12,13,14)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3789 kcal/mol

Physical Properties
Molecular Weight: 283.716 g/mol	logS: -2.34205	SlogP: -0.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0872375	Sterimol/B1: 2.56593	Sterimol/B2: 3.1457	Sterimol/B3: 3.52604
Sterimol/B4: 6.19645	Sterimol/L: 11.296

Surface and Volume Properties
Accessible surface: 401.641	Positive charged surface: 116.55	Negative charged surface: 285.091	Volume: 192.625
Hydrophobic surface: 154.274	Hydrophilic surface: 247.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00049430
APOLLO-ZINC01530783