MMsINC Database Search


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

MMsINC code: MMs00699814

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃S

SMILES:

Clc1ccc(N(C(=O)c2sccc2)CCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H19ClN2O3S/c24-16-9-11-17(12-10-16)25(23(29)20-8-5-15-30-20)13-3-4-14-26-21(27)18-6-1-2-7-19(18)22(26)28/h1-2,5-12,15H,3-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.073 kcal/mol

Physical Properties
Molecular Weight: 438.935 g/mol	logS: -6.53757	SlogP: 5.1247	Reactive groups: 0

Topological Properties
Globularity: 0.027367	Sterimol/B1: 2.43208	Sterimol/B2: 3.82166	Sterimol/B3: 5.50087
Sterimol/B4: 8.63105	Sterimol/L: 18.1769

Surface and Volume Properties
Accessible surface: 675.096	Positive charged surface: 326.597	Negative charged surface: 348.499	Volume: 389.875
Hydrophobic surface: 577.933	Hydrophilic surface: 97.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.