MMsINC Database Search


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

MMsINC code: MMs01106865

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-16-5-3-15(4-6-16)21(28)25-17-7-8-19(18(24)14-17)26-9-11-27(12-10-26)22(29)20-2-1-13-30-20/h1-8,13-14H,9-12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.177 kcal/mol

Physical Properties
Molecular Weight: 460.385 g/mol	logS: -6.54085	SlogP: 5.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0477233	Sterimol/B1: 2.47286	Sterimol/B2: 3.45147	Sterimol/B3: 5.87324
Sterimol/B4: 6.4807	Sterimol/L: 22.9701

Surface and Volume Properties
Accessible surface: 697.954	Positive charged surface: 332.861	Negative charged surface: 365.092	Volume: 398.375
Hydrophobic surface: 617.159	Hydrophilic surface: 80.795

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.