MMsINC Database Search


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MMsINC code: MMs03553927

Type: Neutral
Formula: C₅H₅N₅O₂S

SMILES:

S(=O)(=O)(N)c1nc2[nH]cnc2cn1

InChI:

InChI=1/C5H5N5O2S/c6-13(11,12)5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H2,6,11,12)(H,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1844 kcal/mol

Physical Properties
Molecular Weight: 199.194 g/mol	logS: -2.30029	SlogP: -0.9997	Reactive groups: 0

Topological Properties
Globularity: 0.0341705	Sterimol/B1: 2.55812	Sterimol/B2: 2.58231	Sterimol/B3: 3.2795
Sterimol/B4: 5.4659	Sterimol/L: 11.8762

Surface and Volume Properties
Accessible surface: 345.449	Positive charged surface: 223.97	Negative charged surface: 121.479	Volume: 146.75
Hydrophobic surface: 124.131	Hydrophilic surface: 221.318

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03553928
PUBCHEM-ZINC06133783