MMsINC Database Search


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MMsINC code: MMs02477559

Type: Ionized
Formula: C₈H₈N₅O₄S₃-

SMILES:

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

InChI:

InChI=1/C8H8N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H2-,10,11,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2117 kcal/mol

Physical Properties
Molecular Weight: 334.381 g/mol	logS: -3.55855	SlogP: -0.1073	Reactive groups: 0

Topological Properties
Globularity: 0.124731	Sterimol/B1: 2.60395	Sterimol/B2: 4.33551	Sterimol/B3: 4.85706
Sterimol/B4: 5.5144	Sterimol/L: 13.3641

Surface and Volume Properties
Accessible surface: 484.89	Positive charged surface: 187.392	Negative charged surface: 297.498	Volume: 240.75
Hydrophobic surface: 187.555	Hydrophilic surface: 297.335

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02477558
NCID-ZINC05579307