MMsINC Database Search


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

MMsINC code: MMs01076368

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂S

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H20ClN3O2S/c23-17-4-1-3-16(15-17)21(27)24-18-6-8-19(9-7-18)25-10-12-26(13-11-25)22(28)20-5-2-14-29-20/h1-9,14-15H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.917 kcal/mol

Physical Properties
Molecular Weight: 425.94 g/mol	logS: -5.80656	SlogP: 4.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0269731	Sterimol/B1: 3.06079	Sterimol/B2: 3.06274	Sterimol/B3: 3.93511
Sterimol/B4: 6.37326	Sterimol/L: 21.509

Surface and Volume Properties
Accessible surface: 682.048	Positive charged surface: 349.799	Negative charged surface: 332.249	Volume: 383
Hydrophobic surface: 598.33	Hydrophilic surface: 83.718

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.