MMsINC Database Search


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MMsINC code: MMs00018752

Type: Ionized
Formula: C₇H₄N₃O₄S-

SMILES:

S(=O)(=O)(N=[N+]=[N-])c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C7H5N3O4S/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.48899 kcal/mol

Physical Properties
Molecular Weight: 226.192 g/mol	logS: -2.03346	SlogP: 0.0491	Reactive groups: 1

Topological Properties
Globularity: 0.0603647	Sterimol/B1: 2.44647	Sterimol/B2: 3.02563	Sterimol/B3: 3.30014
Sterimol/B4: 4.85348	Sterimol/L: 13.1948

Surface and Volume Properties
Accessible surface: 380.154	Positive charged surface: 100.29	Negative charged surface: 279.864	Volume: 167.25
Hydrophobic surface: 133.116	Hydrophilic surface: 247.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs00018751
ACROSORGANICS-ZINC05252781