MMsINC Database Search


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MMsINC code: MMs00017073

Type: Neutral
Formula: C₅H₄N₄OS

SMILES:

S=C1NC(=O)c2[nH]cnc2N1

InChI:

InChI=1/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.6142 kcal/mol

Physical Properties
Molecular Weight: 168.18 g/mol	logS: -2.24126	SlogP: -0.1501	Reactive groups: 0

Topological Properties
Globularity: 3.54565e-07	Sterimol/B1: 2.33014	Sterimol/B2: 2.33586	Sterimol/B3: 3.01187
Sterimol/B4: 4.90947	Sterimol/L: 10.9557

Surface and Volume Properties
Accessible surface: 310.078	Positive charged surface: 169.529	Negative charged surface: 140.549	Volume: 131.75
Hydrophobic surface: 60.381	Hydrophilic surface: 249.697

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.