MMsINC Database Search


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

MMsINC code: MMs02776414

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H22Cl2N2O3S/c21-16-8-10-19(11-9-16)28(26,27)24(13-15-4-3-5-17(22)12-15)14-20(25)23-18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9864 kcal/mol

Physical Properties
Molecular Weight: 441.379 g/mol	logS: -5.66341	SlogP: 4.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0702017	Sterimol/B1: 2.74949	Sterimol/B2: 4.04348	Sterimol/B3: 5.08156
Sterimol/B4: 8.42365	Sterimol/L: 17.1753

Surface and Volume Properties
Accessible surface: 657.183	Positive charged surface: 338.091	Negative charged surface: 319.092	Volume: 388.375
Hydrophobic surface: 581.332	Hydrophilic surface: 75.851

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.