MMsINC Database Search


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

MMsINC code: MMs01159502

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCC

InChI:

InChI=1/C18H20Cl2N2OS/c1-2-7-21-11-17(23)22-8-5-16-14(6-9-24-16)18(22)13-4-3-12(19)10-15(13)20/h3-4,6,9-10,18,21H,2,5,7-8,11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2089 kcal/mol

Physical Properties
Molecular Weight: 383.343 g/mol	logS: -4.94796	SlogP: 4.62407	Reactive groups: 0

Topological Properties
Globularity: 0.0943381	Sterimol/B1: 3.44863	Sterimol/B2: 5.23336	Sterimol/B3: 5.61938
Sterimol/B4: 7.35451	Sterimol/L: 16.1994

Surface and Volume Properties
Accessible surface: 609.922	Positive charged surface: 327.559	Negative charged surface: 282.363	Volume: 342.875
Hydrophobic surface: 557.998	Hydrophilic surface: 51.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.