MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01645831

Type: Neutral
Formula: C₂₄H₁₉N₃OS

SMILES:

S(Cc1ccccc1C#N)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(cc1)C

InChI:

InChI=1/C24H19N3OS/c1-17-10-12-18(13-11-17)15-27-23(28)21-8-4-5-9-22(21)26-24(27)29-16-20-7-3-2-6-19(20)14-25/h2-13H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6997 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -7.49395	SlogP: 5.9764	Reactive groups: 0

Topological Properties
Globularity: 0.136372	Sterimol/B1: 2.36395	Sterimol/B2: 2.37727	Sterimol/B3: 5.57844
Sterimol/B4: 12.2857	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 671.556	Positive charged surface: 371.556	Negative charged surface: 300	Volume: 379.5
Hydrophobic surface: 552.05	Hydrophilic surface: 119.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.