MMsINC Database Search


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

MMsINC code: MMs00046252

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1c2cc(Cl)ccc2nc(SC)c1C(OCC)=O

InChI:

InChI=1/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0788 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -5.4836	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0527285	Sterimol/B1: 2.13332	Sterimol/B2: 4.36268	Sterimol/B3: 4.76729
Sterimol/B4: 7.17357	Sterimol/L: 14.6676

Surface and Volume Properties
Accessible surface: 515.819	Positive charged surface: 233.368	Negative charged surface: 277.554	Volume: 264.875
Hydrophobic surface: 414.658	Hydrophilic surface: 101.161

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.