MMsINC Database Search


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

MMsINC code: MMs01867260

Type: Neutral
Formula: C₂₀H₁₅ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccccc3-c3ccccc3)nc2nc1

InChI:

InChI=1/C20H15ClN4OS/c21-14-10-17-19(22-11-14)25-20(24-17)27-12-18(26)23-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-11H,12H2,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8257 kcal/mol

Physical Properties
Molecular Weight: 394.886 g/mol	logS: -8.56374	SlogP: 5.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0205914	Sterimol/B1: 2.54559	Sterimol/B2: 2.80917	Sterimol/B3: 3.10699
Sterimol/B4: 9.44617	Sterimol/L: 19.3347

Surface and Volume Properties
Accessible surface: 649.531	Positive charged surface: 331.785	Negative charged surface: 313.789	Volume: 353.625
Hydrophobic surface: 504.977	Hydrophilic surface: 144.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.