MMsINC Database Search


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

MMsINC code: MMs00847842

Type: Neutral
Formula: C₁₄H₁₄ClNOS₂

SMILES:

Clc1ccccc1CSCC(=O)NCc1sccc1

InChI:

InChI=1/C14H14ClNOS2/c15-13-6-2-1-4-11(13)9-18-10-14(17)16-8-12-5-3-7-19-12/h1-7H,8-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1614 kcal/mol

Physical Properties
Molecular Weight: 311.857 g/mol	logS: -4.83175	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0343085	Sterimol/B1: 2.67443	Sterimol/B2: 3.26348	Sterimol/B3: 3.35651
Sterimol/B4: 5.90514	Sterimol/L: 18.6285

Surface and Volume Properties
Accessible surface: 556.865	Positive charged surface: 271.414	Negative charged surface: 285.451	Volume: 278.875
Hydrophobic surface: 474.028	Hydrophilic surface: 82.837

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.