MMsINC Database Search


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

MMsINC code: MMs00561951

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C23H21NO2S/c25-27(26,24-17-16-21-8-4-5-9-22(21)18-24)23-14-12-20(13-15-23)11-10-19-6-2-1-3-7-19/h1-15H,16-18H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7785 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -6.12439	SlogP: 4.87037	Reactive groups: 0

Topological Properties
Globularity: 0.0403772	Sterimol/B1: 2.29342	Sterimol/B2: 4.02252	Sterimol/B3: 4.3239
Sterimol/B4: 5.54392	Sterimol/L: 21.1027

Surface and Volume Properties
Accessible surface: 647.646	Positive charged surface: 339.249	Negative charged surface: 308.397	Volume: 363.5
Hydrophobic surface: 593.872	Hydrophilic surface: 53.774

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.