MMsINC Database Search


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MMsINC code: MMs02361365

Type: Ionized
Formula: C₆H₆ClN₃O₄S₂-2

SMILES:

Clc1cc(S(=O)([O-])=[NH])cc(S(=O)([O-])=[NH])c1N

InChI:

InChI=1/C6H6ClN3O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/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)=46.3167 kcal/mol

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

Topological Properties
Globularity: 0.101858	Sterimol/B1: 3.09039	Sterimol/B2: 3.31644	Sterimol/B3: 3.5267
Sterimol/B4: 6.53407	Sterimol/L: 11.0679

Surface and Volume Properties
Accessible surface: 406.169	Positive charged surface: 116.347	Negative charged surface: 289.823	Volume: 190.25
Hydrophobic surface: 165.877	Hydrophilic surface: 240.292

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:

MMs02361364
NCID-ZINC01748056