MMsINC Database Search


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

MMsINC code: MMs00983512

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)C1CCCCC1)COc1c-2cccc1

InChI:

InChI=1/C23H23NO3S/c25-23(24(14-18-9-6-12-26-18)17-7-2-1-3-8-17)21-13-16-15-27-20-11-5-4-10-19(20)22(16)28-21/h4-6,9-13,17H,1-3,7-8,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.195 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.79026	SlogP: 6.4084	Reactive groups: 0

Topological Properties
Globularity: 0.0753337	Sterimol/B1: 2.3282	Sterimol/B2: 4.88893	Sterimol/B3: 5.34692
Sterimol/B4: 5.95044	Sterimol/L: 17.8281

Surface and Volume Properties
Accessible surface: 630.367	Positive charged surface: 401.015	Negative charged surface: 229.353	Volume: 372.125
Hydrophobic surface: 580.218	Hydrophilic surface: 50.149

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.