MMsINC Database Search


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

MMsINC code: MMs00724846

Type: Neutral
Formula: C₂₄H₂₀N₂OS

SMILES:

S(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C24H20N2OS/c27-18(16-28-23-13-5-7-17-8-6-14-25-24(17)23)15-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-14,18,27H,15-16H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.824 kcal/mol

Physical Properties
Molecular Weight: 384.503 g/mol	logS: -6.61721	SlogP: 5.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0784733	Sterimol/B1: 3.0531	Sterimol/B2: 4.512	Sterimol/B3: 5.39688
Sterimol/B4: 8.8508	Sterimol/L: 18.0475

Surface and Volume Properties
Accessible surface: 656.1	Positive charged surface: 359.49	Negative charged surface: 280.373	Volume: 375.875
Hydrophobic surface: 582.822	Hydrophilic surface: 73.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.