MMsINC Database Search


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

MMsINC code: MMs00783227

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C21H19ClN2O2S/c22-18-16-6-2-3-7-17(16)27-19(18)20(25)23-15-10-8-14(9-11-15)21(26)24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.862 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.5368	SlogP: 5.4331	Reactive groups: 0

Topological Properties
Globularity: 0.0354188	Sterimol/B1: 2.74536	Sterimol/B2: 3.70018	Sterimol/B3: 3.87186
Sterimol/B4: 5.94832	Sterimol/L: 20.4245

Surface and Volume Properties
Accessible surface: 641.649	Positive charged surface: 349.619	Negative charged surface: 286.636	Volume: 357.875
Hydrophobic surface: 575.726	Hydrophilic surface: 65.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.