MMsINC Database Search


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

MMsINC code: MMs00554026

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N\c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20N2OS/c26-16-15-25-22(17-27-23(25)24-21-9-5-2-6-10-21)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1-14,17,26H,15-16H2/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.582 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -6.50658	SlogP: 5.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0510833	Sterimol/B1: 3.22132	Sterimol/B2: 3.5824	Sterimol/B3: 4.31038
Sterimol/B4: 5.02063	Sterimol/L: 20.5924

Surface and Volume Properties
Accessible surface: 646.531	Positive charged surface: 359.468	Negative charged surface: 276.368	Volume: 365.625
Hydrophobic surface: 559.521	Hydrophilic surface: 87.01

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.