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MMsINC code: MMs02256231

Type: Ionized
Formula: C₅H₃N₄O₃S-

SMILES:

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

InChI:

InChI=1/C5H4N4O3S/c10-13(11,12)5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,10,11,12)(H,6,7,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6979 kcal/mol

Physical Properties
Molecular Weight: 199.17 g/mol	logS: -1.90479	SlogP: -0.743	Reactive groups: 0

Topological Properties
Globularity: 0.0459727	Sterimol/B1: 2.23807	Sterimol/B2: 3.04871	Sterimol/B3: 3.04933
Sterimol/B4: 6.19295	Sterimol/L: 10.0811

Surface and Volume Properties
Accessible surface: 329.521	Positive charged surface: 176.924	Negative charged surface: 152.597	Volume: 140.75
Hydrophobic surface: 97.7091	Hydrophilic surface: 231.8119

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02256230
NCID-ZINC01603580