MMsINC Database Search


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

MMsINC code: MMs00334717

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)NCc1ccncc1

InChI:

InChI=1/C12H10Cl2N2O2S/c13-10-1-2-12(11(14)7-10)19(17,18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5532 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -3.2012	SlogP: 3.1333	Reactive groups: 0

Topological Properties
Globularity: 0.109318	Sterimol/B1: 2.36528	Sterimol/B2: 4.15515	Sterimol/B3: 4.70162
Sterimol/B4: 5.0389	Sterimol/L: 14.6855

Surface and Volume Properties
Accessible surface: 488.638	Positive charged surface: 222.543	Negative charged surface: 266.095	Volume: 252
Hydrophobic surface: 391.634	Hydrophilic surface: 97.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.