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MMsINC code: MMs02323397

Type: Tautomer
Formula: C₆H₈N₅S+

SMILES:

S=C1N=C(N)N(c2[nH+]c[nH]c12)C

InChI:

InChI=1/C6H7N5S/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.91105 kcal/mol

Physical Properties
Molecular Weight: 182.231 g/mol	logS: -2.32996	SlogP: -0.7312	Reactive groups: 0

Topological Properties
Globularity: 0.0170908	Sterimol/B1: 2.37522	Sterimol/B2: 2.37636	Sterimol/B3: 2.37714
Sterimol/B4: 7.45982	Sterimol/L: 9.78277

Surface and Volume Properties
Accessible surface: 347.051	Positive charged surface: 250.281	Negative charged surface: 96.7699	Volume: 158.875
Hydrophobic surface: 91.2606	Hydrophilic surface: 255.7904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs02323396
NCID-ZINC01691259