MMsINC Database Search


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

MMsINC code: MMs02066379

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H20N2O2S/c26-28(27,21-13-12-18-7-4-5-10-20(18)17-21)25-16-15-24-14-6-11-22(24)23(25)19-8-2-1-3-9-19/h1-14,17,23H,15-16H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6115 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.35111	SlogP: 4.7971	Reactive groups: 0

Topological Properties
Globularity: 0.198073	Sterimol/B1: 3.44705	Sterimol/B2: 4.85263	Sterimol/B3: 5.71031
Sterimol/B4: 6.90216	Sterimol/L: 16.7726

Surface and Volume Properties
Accessible surface: 613.276	Positive charged surface: 324.916	Negative charged surface: 278.15	Volume: 363.375
Hydrophobic surface: 543.927	Hydrophilic surface: 69.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.