MMsINC Database Search


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

MMsINC code: MMs02349992

Type: Neutral
Formula: C₁₃H₁₀Cl₂INO₂S

SMILES:

Ic1c(Cl)cc(NS(=O)(=O)c2ccc(cc2)C)cc1Cl

InChI:

InChI=1/C13H10Cl2INO2S/c1-8-2-4-10(5-3-8)20(18,19)17-9-6-11(14)13(16)12(15)7-9/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8291 kcal/mol

Physical Properties
Molecular Weight: 442.104 g/mol	logS: -5.98074	SlogP: 4.70722	Reactive groups: 0

Topological Properties
Globularity: 0.162259	Sterimol/B1: 3.67141	Sterimol/B2: 4.40696	Sterimol/B3: 4.51064
Sterimol/B4: 6.95347	Sterimol/L: 13.5271

Surface and Volume Properties
Accessible surface: 525.075	Positive charged surface: 185.1	Negative charged surface: 339.975	Volume: 291
Hydrophobic surface: 443.391	Hydrophilic surface: 81.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.