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MMsINC code: MMs01775040

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc2c(nccc2)cc1)/C#N)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H18N4O2S/c1-28-21-8-5-16(11-22(21)29-2)20-14-30-23(27-20)17(12-24)13-26-18-6-7-19-15(10-18)4-3-9-25-19/h3-11,13-14,26H,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.057 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -5.3947	SlogP: 5.35208	Reactive groups: 0

Topological Properties
Globularity: 0.00207726	Sterimol/B1: 2.39254	Sterimol/B2: 2.62552	Sterimol/B3: 3.75127
Sterimol/B4: 6.60675	Sterimol/L: 23.1792

Surface and Volume Properties
Accessible surface: 698.409	Positive charged surface: 418.24	Negative charged surface: 275.285	Volume: 388
Hydrophobic surface: 574.082	Hydrophilic surface: 124.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.