MMsINC Database Search


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

MMsINC code: MMs00153557

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(CC3)C(=O)CC)cc1)cccc2

InChI:

InChI=1/C22H22ClN3O2S/c1-2-19(27)26-13-11-25(12-14-26)16-9-7-15(8-10-16)24-22(28)21-20(23)17-5-3-4-6-18(17)29-21/h3-10H,2,11-14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.023 kcal/mol

Physical Properties
Molecular Weight: 427.956 g/mol	logS: -6.09447	SlogP: 4.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0305808	Sterimol/B1: 2.42029	Sterimol/B2: 3.24678	Sterimol/B3: 5.22061
Sterimol/B4: 5.87485	Sterimol/L: 22.736

Surface and Volume Properties
Accessible surface: 690.546	Positive charged surface: 397.901	Negative charged surface: 287.549	Volume: 389.25
Hydrophobic surface: 592.664	Hydrophilic surface: 97.882

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.