MMsINC Database Search


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

MMsINC code: MMs01502034

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=O)\C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1

InChI:

InChI=1/C19H19ClN2O4S/c20-16-2-1-3-17(14-16)21-19(23)9-6-15-4-7-18(8-5-15)27(24,25)22-10-12-26-13-11-22/h1-9,14H,10-13H2,(H,21,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6015 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -4.80002	SlogP: 3.0128	Reactive groups: 0

Topological Properties
Globularity: 0.0345482	Sterimol/B1: 2.80514	Sterimol/B2: 3.82422	Sterimol/B3: 4.09619
Sterimol/B4: 5.47146	Sterimol/L: 20.4325

Surface and Volume Properties
Accessible surface: 650.606	Positive charged surface: 355.85	Negative charged surface: 294.755	Volume: 356.375
Hydrophobic surface: 536.974	Hydrophilic surface: 113.632

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.