MMsINC Database Search


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MMsINC code: MMs00125222

Type: Neutral
Formula: C₁₂H₁₀N₄O₂S

SMILES:

S(CC(O)=O)c1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C12H10N4O2S/c1-16-8-5-3-2-4-7(8)10-11(16)13-12(15-14-10)19-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7303 kcal/mol

Physical Properties
Molecular Weight: 274.304 g/mol	logS: -4.66343	SlogP: 2.0524	Reactive groups: 0

Topological Properties
Globularity: 0.0073017	Sterimol/B1: 2.01256	Sterimol/B2: 2.37699	Sterimol/B3: 2.5127
Sterimol/B4: 7.2968	Sterimol/L: 16.4104

Surface and Volume Properties
Accessible surface: 476.987	Positive charged surface: 269.222	Negative charged surface: 202.204	Volume: 235.625
Hydrophobic surface: 281.456	Hydrophilic surface: 195.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00125223
ASINEX-ZINC00368664