MMsINC Database Search


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

MMsINC code: MMs03547723

Type: Neutral
Formula: C₈H₆ClNS₂

SMILES:

ClCSc1sc2c(n1)cccc2

InChI:

InChI=1/C8H6ClNS2/c9-5-11-8-10-6-3-1-2-4-7(6)12-8/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9998 kcal/mol

Physical Properties
Molecular Weight: 215.728 g/mol	logS: -4.16391	SlogP: 3.5847	Reactive groups: 1

Topological Properties
Globularity: 0.0209023	Sterimol/B1: 2.37335	Sterimol/B2: 3.38862	Sterimol/B3: 3.51523
Sterimol/B4: 4.47417	Sterimol/L: 12.2437

Surface and Volume Properties
Accessible surface: 379.964	Positive charged surface: 153.876	Negative charged surface: 226.088	Volume: 177.25
Hydrophobic surface: 229.022	Hydrophilic surface: 150.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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.