MMsINC Database Search


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

MMsINC code: MMs01330292

Type: Neutral
Formula: C₂₃H₂₃N₂O₂S+

SMILES:

S\C(\Nc1cc(ccc1)C)=C(/[n+]1cc(ccc1)C)\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H22N2O2S/c1-16-6-4-8-19(14-16)24-23(28)21(25-13-5-7-17(2)15-25)22(26)18-9-11-20(27-3)12-10-18/h4-15H,1-3H3,(H-,24,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.039 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -6.05252	SlogP: 4.65044	Reactive groups: 1

Topological Properties
Globularity: 0.161718	Sterimol/B1: 2.86022	Sterimol/B2: 4.57376	Sterimol/B3: 4.84794
Sterimol/B4: 8.75434	Sterimol/L: 17.2817

Surface and Volume Properties
Accessible surface: 662.567	Positive charged surface: 400.511	Negative charged surface: 262.056	Volume: 384
Hydrophobic surface: 577.762	Hydrophilic surface: 84.805

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

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.