MMsINC Database Search


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

MMsINC code: MMs01030896

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2sccc2)c1C(O)=O

InChI:

InChI=1/C22H19ClN2O2S/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7147 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.50837	SlogP: 6.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0750332	Sterimol/B1: 2.46941	Sterimol/B2: 3.31956	Sterimol/B3: 4.16688
Sterimol/B4: 9.04801	Sterimol/L: 18.6139

Surface and Volume Properties
Accessible surface: 658.038	Positive charged surface: 317.992	Negative charged surface: 335.33	Volume: 376.75
Hydrophobic surface: 560.33	Hydrophilic surface: 97.708

Pharmacophoric Properties
Hydrogen bond donors: 3	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.