MMsINC Database Search


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

MMsINC code: MMs00169024

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H20Cl2N2O4S/c20-15-4-3-14(18(21)11-15)12-22-19(24)13-27-16-5-7-17(8-6-16)28(25,26)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.533 kcal/mol

Physical Properties
Molecular Weight: 443.351 g/mol	logS: -5.31025	SlogP: 3.7395	Reactive groups: 0

Topological Properties
Globularity: 0.0519585	Sterimol/B1: 2.23583	Sterimol/B2: 3.08787	Sterimol/B3: 5.17023
Sterimol/B4: 7.03139	Sterimol/L: 20.5992

Surface and Volume Properties
Accessible surface: 700.594	Positive charged surface: 364.884	Negative charged surface: 335.71	Volume: 379.875
Hydrophobic surface: 582.353	Hydrophilic surface: 118.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.