MMsINC Database Search


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MMsINC code: MMs00824311

Type: Neutral
Formula: C₂₄H₂₀N₂S

SMILES:

S(c1nc2c(cc1\C=N\Cc1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2S/c1-18-11-13-22(14-12-18)27-24-21(15-20-9-5-6-10-23(20)26-24)17-25-16-19-7-3-2-4-8-19/h2-15,17H,16H2,1H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.408 kcal/mol

Physical Properties
Molecular Weight: 368.504 g/mol	logS: -7.47264	SlogP: 6.57992	Reactive groups: 0

Topological Properties
Globularity: 0.0971419	Sterimol/B1: 2.52771	Sterimol/B2: 3.57751	Sterimol/B3: 4.1722
Sterimol/B4: 11.2291	Sterimol/L: 14.9408

Surface and Volume Properties
Accessible surface: 658.359	Positive charged surface: 397.819	Negative charged surface: 255.01	Volume: 372.625
Hydrophobic surface: 612.47	Hydrophilic surface: 45.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.