MMsINC Database Search


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MMsINC code: MMs00763045

Type: Neutral
Formula: C₁₃H₁₂N₄OS₂

SMILES:

s1c(-c2nc(sc2)Nc2ccc(O)cc2)c(nc1N)C

InChI:

InChI=1/C13H12N4OS2/c1-7-11(20-12(14)15-7)10-6-19-13(17-10)16-8-2-4-9(18)5-3-8/h2-6,18H,1H3,(H2,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9658 kcal/mol

Physical Properties
Molecular Weight: 304.398 g/mol	logS: -3.98424	SlogP: 3.60642	Reactive groups: 0

Topological Properties
Globularity: 0.0163724	Sterimol/B1: 2.10619	Sterimol/B2: 2.22489	Sterimol/B3: 3.1648
Sterimol/B4: 6.22298	Sterimol/L: 17.472

Surface and Volume Properties
Accessible surface: 514.683	Positive charged surface: 299.848	Negative charged surface: 214.835	Volume: 262.875
Hydrophobic surface: 327.063	Hydrophilic surface: 187.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.