MMsINC Database Search


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

MMsINC code: MMs01668842

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1

InChI:

InChI=1/C18H19ClN2O5S/c1-25-17-6-5-15(27(23,24)21-7-9-26-10-8-21)12-16(17)18(22)20-14-4-2-3-13(19)11-14/h2-6,11-12H,7-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.052 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.34458	SlogP: 2.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0710644	Sterimol/B1: 2.0307	Sterimol/B2: 4.08417	Sterimol/B3: 4.41182
Sterimol/B4: 10.0925	Sterimol/L: 16.6589

Surface and Volume Properties
Accessible surface: 640.809	Positive charged surface: 391.53	Negative charged surface: 249.278	Volume: 350.875
Hydrophobic surface: 538.629	Hydrophilic surface: 102.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.