MMsINC Database Search


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

MMsINC code: MMs02010166

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H26N2OS/c1-18-11-13-24(14-12-18)23(26)17-27-22-16-25(15-19-7-3-2-4-8-19)21-10-6-5-9-20(21)22/h2-10,16,18H,11-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0696 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.69404	SlogP: 5.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0489376	Sterimol/B1: 2.81613	Sterimol/B2: 4.29444	Sterimol/B3: 4.43531
Sterimol/B4: 7.81261	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 672.638	Positive charged surface: 423.313	Negative charged surface: 243.786	Volume: 383.75
Hydrophobic surface: 569.809	Hydrophilic surface: 102.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.