MMsINC Database Search


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

MMsINC code: MMs00667487

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C20H22ClN3O2S/c21-15-8-2-5-11-18(15)26-14-19(25)23-20(27)22-16-9-3-4-10-17(16)24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-14H2,(H2,22,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.652 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -6.31103	SlogP: 4.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0426302	Sterimol/B1: 2.56038	Sterimol/B2: 3.1363	Sterimol/B3: 4.33602
Sterimol/B4: 9.28185	Sterimol/L: 18.1623

Surface and Volume Properties
Accessible surface: 674.269	Positive charged surface: 399.42	Negative charged surface: 274.849	Volume: 370.125
Hydrophobic surface: 557.903	Hydrophilic surface: 116.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.