MMsINC Database Search


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

MMsINC code: MMs00210503

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C18H19ClN2O4S/c1-25-16-5-7-17(8-6-16)26(23,24)21-11-9-20(10-12-21)18(22)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9488 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.06643	SlogP: 2.4953	Reactive groups: 0

Topological Properties
Globularity: 0.102644	Sterimol/B1: 2.94063	Sterimol/B2: 2.9412	Sterimol/B3: 5.8557
Sterimol/B4: 5.97516	Sterimol/L: 17.7008

Surface and Volume Properties
Accessible surface: 612.786	Positive charged surface: 346.938	Negative charged surface: 265.847	Volume: 343.125
Hydrophobic surface: 517.008	Hydrophilic surface: 95.778

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.