MMsINC Database Search


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MMsINC code: MMs01387137

Type: Neutral
Formula: C₁₈H₁₄N₄OS₂

SMILES:

s1cc(nc1NC(=O)c1cccnc1SC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N4OS2/c1-24-17-12(6-4-8-19-17)16(23)22-18-21-15(10-25-18)13-9-20-14-7-3-2-5-11(13)14/h2-10,20H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1161 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -5.58584	SlogP: 4.6606	Reactive groups: 0

Topological Properties
Globularity: 0.00179389	Sterimol/B1: 2.3744	Sterimol/B2: 2.3757	Sterimol/B3: 3.39857
Sterimol/B4: 6.99644	Sterimol/L: 17.9752

Surface and Volume Properties
Accessible surface: 597.796	Positive charged surface: 324.877	Negative charged surface: 261.269	Volume: 326.625
Hydrophobic surface: 459.034	Hydrophilic surface: 138.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.