MMsINC Database Search


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

MMsINC code: MMs02144843

Type: Neutral
Formula: C₁₃H₁₁Cl₂NS

SMILES:

Clc1cccc(Cl)c1CSc1ccccc1N

InChI:

InChI=1/C13H11Cl2NS/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-7H,8,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.063 kcal/mol

Physical Properties
Molecular Weight: 284.21 g/mol	logS: -5.36364	SlogP: 5.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0931386	Sterimol/B1: 3.42449	Sterimol/B2: 4.74326	Sterimol/B3: 4.74799
Sterimol/B4: 5.19089	Sterimol/L: 14.4153

Surface and Volume Properties
Accessible surface: 479.583	Positive charged surface: 206.761	Negative charged surface: 272.822	Volume: 248.75
Hydrophobic surface: 407.023	Hydrophilic surface: 72.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.