MMsINC Database Search


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

MMsINC code: MMs01392747

Type: Neutral
Formula: C₁₃H₁₀ClN₃OS

SMILES:

Clc1cc(Nc2ncnc3sccc23)ccc1OC

InChI:

InChI=1/C13H10ClN3OS/c1-18-11-3-2-8(6-10(11)14)17-12-9-4-5-19-13(9)16-7-15-12/h2-7H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5355 kcal/mol

Physical Properties
Molecular Weight: 291.762 g/mol	logS: -5.26892	SlogP: 4.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0263039	Sterimol/B1: 2.57744	Sterimol/B2: 3.4944	Sterimol/B3: 3.61855
Sterimol/B4: 5.12357	Sterimol/L: 15.8587

Surface and Volume Properties
Accessible surface: 486.963	Positive charged surface: 256.411	Negative charged surface: 225.45	Volume: 248.5
Hydrophobic surface: 400.433	Hydrophilic surface: 86.53

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.