MMsINC Database Search


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MMsINC code: MMs02477563

Type: Ionized
Formula: C₈H₆N₅O₆S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NS(=O)(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H6N5O6S3/c9-21(16,17)8-11-10-7(20-8)12-22(18,19)6-3-1-5(2-4-6)13(14)15/h1-4H,(H2-,9,10,12,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.72 kcal/mol

Physical Properties
Molecular Weight: 364.363 g/mol	logS: -4.6279	SlogP: 0.2187	Reactive groups: 0

Topological Properties
Globularity: 0.133503	Sterimol/B1: 2.84864	Sterimol/B2: 4.87175	Sterimol/B3: 5.03266
Sterimol/B4: 5.48992	Sterimol/L: 14.0838

Surface and Volume Properties
Accessible surface: 500.096	Positive charged surface: 138.452	Negative charged surface: 361.644	Volume: 247.625
Hydrophobic surface: 183.373	Hydrophilic surface: 316.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02477562
NCID-ZINC05579310