MMsINC Database Search


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

MMsINC code: MMs01380402

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccccc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H23ClN2O3S/c21-19-13-7-4-8-16(19)14-23(15-20(24)22-17-9-5-6-10-17)27(25,26)18-11-2-1-3-12-18/h1-4,7-8,11-13,17H,5-6,9-10,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8239 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.92912	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0879375	Sterimol/B1: 2.27092	Sterimol/B2: 2.96278	Sterimol/B3: 4.80221
Sterimol/B4: 9.61802	Sterimol/L: 15.2682

Surface and Volume Properties
Accessible surface: 620.491	Positive charged surface: 367.668	Negative charged surface: 252.822	Volume: 369.75
Hydrophobic surface: 550.816	Hydrophilic surface: 69.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.