MMsINC Database Search


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MMsINC code: MMs03006597

Type: Ionized
Formula: C₇H₉N₂O₄S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C7H9N2O4S2/c1-14(10,11)9-6-2-4-7(5-3-6)15(8,12)13/h2-5,9H,1H3,(H-,8,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8574 kcal/mol

Physical Properties
Molecular Weight: 249.291 g/mol	logS: -1.47386	SlogP: 0.0297	Reactive groups: 0

Topological Properties
Globularity: 0.118887	Sterimol/B1: 2.1152	Sterimol/B2: 3.39315	Sterimol/B3: 4.12564
Sterimol/B4: 4.35822	Sterimol/L: 12.9932

Surface and Volume Properties
Accessible surface: 408.215	Positive charged surface: 161.064	Negative charged surface: 247.152	Volume: 190.625
Hydrophobic surface: 209.641	Hydrophilic surface: 198.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03006596
PUBCHEM-ZINC03191876