MMsINC Database Search


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MMsINC code: MMs00164988

Type: Neutral
Formula: C₁₈H₁₄N₆O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C18H14N6O2S/c25-27(26,24-18-19-10-3-11-20-18)14-8-6-13(7-9-14)23-17-15-4-1-2-5-16(15)21-12-22-17/h1-12H,(H,19,20,24)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.714 kcal/mol

Physical Properties
Molecular Weight: 378.416 g/mol	logS: -5.23244	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0951773	Sterimol/B1: 2.45066	Sterimol/B2: 5.01403	Sterimol/B3: 5.36749
Sterimol/B4: 6.47887	Sterimol/L: 17.079

Surface and Volume Properties
Accessible surface: 592.133	Positive charged surface: 355.472	Negative charged surface: 231.655	Volume: 326.375
Hydrophobic surface: 406.37	Hydrophilic surface: 185.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.