MMsINC Database Search


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MMsINC code: MMs01614245

Type: Neutral
Formula: C₂₄H₁₆N₂OS

SMILES:

s1c2c(nc1/C(=C/c1c3c([nH]c1)cccc3)/C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C24H16N2OS/c27-23(16-8-2-1-3-9-16)19(24-26-21-12-6-7-13-22(21)28-24)14-17-15-25-20-11-5-4-10-18(17)20/h1-15,25H/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.622 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -6.54783	SlogP: 6.2011	Reactive groups: 1

Topological Properties
Globularity: 0.131951	Sterimol/B1: 2.75585	Sterimol/B2: 3.29558	Sterimol/B3: 5.70494
Sterimol/B4: 9.82837	Sterimol/L: 15.5702

Surface and Volume Properties
Accessible surface: 632.241	Positive charged surface: 301.806	Negative charged surface: 324.851	Volume: 360.875
Hydrophobic surface: 565.297	Hydrophilic surface: 66.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.