MMsINC Database Search


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MMsINC code: MMs01053308

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4OS/c1-16-6-9-19(10-7-16)15-30-24-27-21-5-4-12-25-23(21)28(24)14-22(29)26-20-11-8-17(2)18(3)13-20/h4-13H,14-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6068 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -8.48674	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.0869209	Sterimol/B1: 2.29299	Sterimol/B2: 3.96117	Sterimol/B3: 4.07323
Sterimol/B4: 13.1666	Sterimol/L: 17.6171

Surface and Volume Properties
Accessible surface: 745.362	Positive charged surface: 468.388	Negative charged surface: 276.975	Volume: 406.875
Hydrophobic surface: 655.949	Hydrophilic surface: 89.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.