MMsINC Database Search


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MMsINC code: MMs02477564

Type: Neutral
Formula: C₈H₇N₅O₆S₃

SMILES:

s1c(nnc1S(=O)(=O)N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C8H7N5O6S3/c9-21(16,17)8-11-10-7(20-8)12-22(18,19)6-4-2-1-3-5(6)13(14)15/h1-4H,(H,10,12)(H2,9,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0214 kcal/mol

Physical Properties
Molecular Weight: 365.371 g/mol	logS: -4.60351	SlogP: -0.1055	Reactive groups: 0

Topological Properties
Globularity: 0.152063	Sterimol/B1: 2.44874	Sterimol/B2: 3.53141	Sterimol/B3: 4.77054
Sterimol/B4: 6.74108	Sterimol/L: 12.999

Surface and Volume Properties
Accessible surface: 496.958	Positive charged surface: 172.188	Negative charged surface: 324.769	Volume: 246.5
Hydrophobic surface: 188.244	Hydrophilic surface: 308.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02477565
NCID-ZINC05579312