MMsINC Database Search


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

MMsINC code: MMs02533319

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₆S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H27ClN2O6S/c1-4-27-19(24)14-7-9-22(10-8-14)18(23)12-28-17-6-5-15(11-16(17)20)29(25,26)21-13(2)3/h5-6,11,13-14,21H,4,7-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2555 kcal/mol

Physical Properties
Molecular Weight: 446.952 g/mol	logS: -3.77277	SlogP: 2.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0489162	Sterimol/B1: 2.1817	Sterimol/B2: 4.25158	Sterimol/B3: 4.64629
Sterimol/B4: 8.79147	Sterimol/L: 20.2605

Surface and Volume Properties
Accessible surface: 733.172	Positive charged surface: 452.996	Negative charged surface: 280.176	Volume: 397.5
Hydrophobic surface: 523.054	Hydrophilic surface: 210.118

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.