MMsINC Database Search


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

MMsINC code: MMs00024888

Type: Neutral
Formula: C₇H₆Cl₂S

SMILES:

Clc1cc(Cl)ccc1CS

InChI:

InChI=1/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6747 kcal/mol

Physical Properties
Molecular Weight: 193.097 g/mol	logS: -3.81548	SlogP: 3.6896	Reactive groups: 1

Topological Properties
Globularity: 0.0620097	Sterimol/B1: 2.45132	Sterimol/B2: 2.45931	Sterimol/B3: 3.40777
Sterimol/B4: 5.8958	Sterimol/L: 11.4262

Surface and Volume Properties
Accessible surface: 349.934	Positive charged surface: 127.231	Negative charged surface: 222.703	Volume: 158.75
Hydrophobic surface: 293.441	Hydrophilic surface: 56.493

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