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NCID-ZINC01568320

MMsINC code: MMs02229229

Type: Tautomer
Formula: C₆H₈N₃S+

SMILES:

S=C(N)c1ccc([nH+]c1)N

InChI:

InChI=1/C6H7N3S/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.687 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.217 g/mol	logS: -1.44	SlogP: -0.2829	Reactive groups: 0

Topological Properties
Globularity: 0.0444577	Sterimol/B1: 2.42949	Sterimol/B2: 2.47229	Sterimol/B3: 3.71872
Sterimol/B4: 4.76319	Sterimol/L: 10.6346

Surface and Volume Properties
Accessible surface: 334.579	Positive charged surface: 214.523	Negative charged surface: 120.056	Volume: 142.625
Hydrophobic surface: 87.6506	Hydrophilic surface: 246.9284

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

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Parent related molecule:

MMs02229228
NCID-ZINC01568320