MMsINC Database Search


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MMsINC code: MMs00024311

Type: Neutral
Formula: C₅H₆N₅S+

SMILES:

S=C1NC(=Nc2[nH+]c[nH]c12)N

InChI:

InChI=1/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.4722 kcal/mol

Physical Properties
Molecular Weight: 168.204 g/mol	logS: -2.43595	SlogP: -0.9463	Reactive groups: 0

Topological Properties
Globularity: 1.2297e-08	Sterimol/B1: 2.33283	Sterimol/B2: 2.33317	Sterimol/B3: 3.18966
Sterimol/B4: 6.081	Sterimol/L: 10.3347

Surface and Volume Properties
Accessible surface: 329.393	Positive charged surface: 226.16	Negative charged surface: 103.233	Volume: 138
Hydrophobic surface: 22.993	Hydrophilic surface: 306.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs00024312
ALFAAESAR-ZINC03831522