MMsINC Database Search


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

MMsINC code: MMs01048938

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(Cc1cc(ccc1C)C)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C23H26N2O2S/c1-17-7-8-18(2)19(13-17)16-28-22-14-25(21-6-4-3-5-20(21)22)15-23(26)24-9-11-27-12-10-24/h3-8,13-14H,9-12,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5599 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.66399	SlogP: 4.94204	Reactive groups: 0

Topological Properties
Globularity: 0.109231	Sterimol/B1: 2.33633	Sterimol/B2: 3.05541	Sterimol/B3: 7.20778
Sterimol/B4: 9.42924	Sterimol/L: 17.2426

Surface and Volume Properties
Accessible surface: 698.676	Positive charged surface: 456.348	Negative charged surface: 236.87	Volume: 391.5
Hydrophobic surface: 627.997	Hydrophilic surface: 70.679

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.