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MMsINC code: MMs01058933

Type: Neutral
Formula: C₂₄H₁₈N₄OS

SMILES:

s1cccc1CNC(=O)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C24H18N4OS/c29-24(26-16-20-8-5-15-30-20)18-10-12-19(13-11-18)28-22(17-6-2-1-3-7-17)27-21-9-4-14-25-23(21)28/h1-15H,16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.485 kcal/mol

Physical Properties
Molecular Weight: 410.501 g/mol	logS: -7.90773	SlogP: 5.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0832733	Sterimol/B1: 2.43947	Sterimol/B2: 3.84265	Sterimol/B3: 5.07166
Sterimol/B4: 10.5224	Sterimol/L: 17.9167

Surface and Volume Properties
Accessible surface: 689.819	Positive charged surface: 376.341	Negative charged surface: 313.479	Volume: 386
Hydrophobic surface: 611.748	Hydrophilic surface: 78.071

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: 0

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Ions/Tautomers related molecules: no related molecules available.