MMsINC Database Search


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

MMsINC code: MMs02096370

Type: Neutral
Formula: C₁₃H₆Cl₂F₃N₃S

SMILES:

Clc1ccsc1-c1n(ncc1)-c1ncc(cc1Cl)C(F)(F)F

InChI:

InChI=1/C13H6Cl2F3N3S/c14-8-2-4-22-11(8)10-1-3-20-21(10)12-9(15)5-7(6-19-12)13(16,17)18/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.617 kcal/mol

Physical Properties
Molecular Weight: 364.178 g/mol	logS: -5.13477	SlogP: 5.6329	Reactive groups: 0

Topological Properties
Globularity: 0.0472894	Sterimol/B1: 3.39205	Sterimol/B2: 3.68514	Sterimol/B3: 4.05467
Sterimol/B4: 7.39236	Sterimol/L: 12.6983

Surface and Volume Properties
Accessible surface: 492.673	Positive charged surface: 176.508	Negative charged surface: 316.165	Volume: 267.125
Hydrophobic surface: 377.378	Hydrophilic surface: 115.295

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.