MMsINC Database Search


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

MMsINC code: MMs00753789

Type: Neutral
Formula: C₁₃H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)C)CC(=O)NCCOC

InChI:

InChI=1/C13H19ClN2O4S/c1-20-8-7-15-13(17)10-16(21(2,18)19)9-11-3-5-12(14)6-4-11/h3-6H,7-10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0736 kcal/mol

Physical Properties
Molecular Weight: 334.824 g/mol	logS: -2.29198	SlogP: 1.1306	Reactive groups: 0

Topological Properties
Globularity: 0.0522217	Sterimol/B1: 3.35672	Sterimol/B2: 3.78501	Sterimol/B3: 3.87693
Sterimol/B4: 8.22405	Sterimol/L: 16.0693

Surface and Volume Properties
Accessible surface: 566.449	Positive charged surface: 348.809	Negative charged surface: 217.639	Volume: 292.875
Hydrophobic surface: 467.192	Hydrophilic surface: 99.257

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.