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MMsINC code: MMs02318989

Type: Ionized
Formula: C₅H₄N₅O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ncnc2[nH]cnc12

InChI:

InChI=1/C5H4N5O2S/c6-13(11,12)5-3-4(8-1-7-3)9-2-10-5/h1-2H,(H2-,6,7,8,9,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6594 kcal/mol

Physical Properties
Molecular Weight: 198.186 g/mol	logS: -2.0342	SlogP: -0.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0423999	Sterimol/B1: 2.438	Sterimol/B2: 2.94323	Sterimol/B3: 3.14284
Sterimol/B4: 6.05324	Sterimol/L: 10.4858

Surface and Volume Properties
Accessible surface: 338.826	Positive charged surface: 195.334	Negative charged surface: 143.491	Volume: 145.625
Hydrophobic surface: 118.153	Hydrophilic surface: 220.673

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02318988
NCID-ZINC01685887