MMsINC Database Search


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

MMsINC code: MMs00570875

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₅S

SMILES:

Clc1ccccc1OCCNS(=O)(=O)c1cc(C(=O)N)c(OCC)cc1

InChI:

InChI=1/C17H19ClN2O5S/c1-2-24-15-8-7-12(11-13(15)17(19)21)26(22,23)20-9-10-25-16-6-4-3-5-14(16)18/h3-8,11,20H,2,9-10H2,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6911 kcal/mol

Physical Properties
Molecular Weight: 398.867 g/mol	logS: -4.43158	SlogP: 2.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0924325	Sterimol/B1: 2.76999	Sterimol/B2: 3.18313	Sterimol/B3: 6.24661
Sterimol/B4: 7.38602	Sterimol/L: 18.1652

Surface and Volume Properties
Accessible surface: 648.406	Positive charged surface: 360.124	Negative charged surface: 288.281	Volume: 342.375
Hydrophobic surface: 450.764	Hydrophilic surface: 197.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.