MMsINC Database Search


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

MMsINC code: MMs01567057

Type: Neutral
Formula: C₂₀H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)CNC(=O)CSc1nc(n(n1)-c1ccccc1)C1CC1

InChI:

InChI=1/C20H19ClN4OS/c21-16-10-6-14(7-11-16)12-22-18(26)13-27-20-23-19(15-8-9-15)25(24-20)17-4-2-1-3-5-17/h1-7,10-11,15H,8-9,12-13H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8807 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -6.29294	SlogP: 4.473	Reactive groups: 0

Topological Properties
Globularity: 0.0363979	Sterimol/B1: 2.46004	Sterimol/B2: 3.63819	Sterimol/B3: 3.76382
Sterimol/B4: 8.85712	Sterimol/L: 19.5021

Surface and Volume Properties
Accessible surface: 703.51	Positive charged surface: 367.831	Negative charged surface: 335.678	Volume: 369.375
Hydrophobic surface: 550.66	Hydrophilic surface: 152.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.