MMsINC Database Search


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MMsINC code: MMs03002940

Type: Ionized
Formula: C₈H₈N₃O₃S₃-

SMILES:

s1c2c(nc1SNNCS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C8H9N3O3S3/c12-17(13,14)5-9-11-16-8-10-6-3-1-2-4-7(6)15-8/h1-4,9,11H,5H2,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7875 kcal/mol

Physical Properties
Molecular Weight: 290.368 g/mol	logS: -3.16792	SlogP: 0.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0388039	Sterimol/B1: 2.43278	Sterimol/B2: 3.24455	Sterimol/B3: 3.81249
Sterimol/B4: 5.9493	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 471.443	Positive charged surface: 179.64	Negative charged surface: 291.803	Volume: 219
Hydrophobic surface: 282.236	Hydrophilic surface: 189.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03002939
PUBCHEM-ZINC03159054