MMsINC Database Search


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

MMsINC code: MMs00161843

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O4S/c19-15-6-8-17(9-7-15)26(23,24)21-12-10-20(11-13-21)18(22)14-25-16-4-2-1-3-5-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.993 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.09287	SlogP: 2.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0644722	Sterimol/B1: 3.35763	Sterimol/B2: 4.12618	Sterimol/B3: 4.56635
Sterimol/B4: 6.37656	Sterimol/L: 18.9643

Surface and Volume Properties
Accessible surface: 633.101	Positive charged surface: 331.903	Negative charged surface: 301.198	Volume: 344.875
Hydrophobic surface: 536.659	Hydrophilic surface: 96.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.