MMsINC Database Search


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

MMsINC code: MMs03451777

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

Clc1ccccc1CSc1nccc(c1)C#N

InChI:

InChI=1/C13H9ClN2S/c14-12-4-2-1-3-11(12)9-17-13-7-10(8-15)5-6-16-13/h1-7H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9067 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -4.31252	SlogP: 4.16538	Reactive groups: 0

Topological Properties
Globularity: 0.0791297	Sterimol/B1: 2.45768	Sterimol/B2: 3.75202	Sterimol/B3: 4.49392
Sterimol/B4: 5.87752	Sterimol/L: 15.68

Surface and Volume Properties
Accessible surface: 477.089	Positive charged surface: 235.155	Negative charged surface: 241.933	Volume: 237.75
Hydrophobic surface: 354.866	Hydrophilic surface: 122.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.