MMsINC Database Search


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

MMsINC code: MMs02129832

Type: Neutral
Formula: C₉H₈Cl₂N₂S

SMILES:

Clc1cc(\N=C/2\SCCN\2)cc(Cl)c1

InChI:

InChI=1/C9H8Cl2N2S/c10-6-3-7(11)5-8(4-6)13-9-12-1-2-14-9/h3-5H,1-2H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7847 kcal/mol

Physical Properties
Molecular Weight: 247.149 g/mol	logS: -4.347	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0541639	Sterimol/B1: 2.55766	Sterimol/B2: 3.02753	Sterimol/B3: 3.1655
Sterimol/B4: 6.52798	Sterimol/L: 12.6903

Surface and Volume Properties
Accessible surface: 424.917	Positive charged surface: 184.792	Negative charged surface: 240.125	Volume: 200.875
Hydrophobic surface: 331.942	Hydrophilic surface: 92.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.