MMsINC Database Search


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

MMsINC code: MMs02134509

Type: Neutral
Formula: C₁₂H₇ClN₂S₂

SMILES:

Clc1ccc(Sc2ncnc3c2scc3)cc1

InChI:

InChI=1/C12H7ClN2S2/c13-8-1-3-9(4-2-8)17-12-11-10(5-6-16-11)14-7-15-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2423 kcal/mol

Physical Properties
Molecular Weight: 278.787 g/mol	logS: -5.64778	SlogP: 4.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0894786	Sterimol/B1: 2.46725	Sterimol/B2: 3.50938	Sterimol/B3: 4.82392
Sterimol/B4: 4.98079	Sterimol/L: 15.0639

Surface and Volume Properties
Accessible surface: 463.973	Positive charged surface: 200.387	Negative charged surface: 263.586	Volume: 233.125
Hydrophobic surface: 369.171	Hydrophilic surface: 94.802

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.