MMsINC Database Search


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

MMsINC code: MMs00281981

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCOC)cc1

InChI:

InChI=1/C20H25ClN2O4S/c1-27-15-5-13-22-20(24)16-23(14-12-17-6-3-2-4-7-17)28(25,26)19-10-8-18(21)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7527 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.37908	SlogP: 2.72607	Reactive groups: 0

Topological Properties
Globularity: 0.0982713	Sterimol/B1: 3.84251	Sterimol/B2: 4.12792	Sterimol/B3: 5.6164
Sterimol/B4: 9.72054	Sterimol/L: 18.8716

Surface and Volume Properties
Accessible surface: 707.231	Positive charged surface: 430.573	Negative charged surface: 276.657	Volume: 394.125
Hydrophobic surface: 616.089	Hydrophilic surface: 91.142

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.