MMsINC Database Search


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

MMsINC code: MMs00861196

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₄S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C15H13Cl2NO4S/c1-2-22-15(19)11-5-3-4-6-13(11)18-23(20,21)14-9-10(16)7-8-12(14)17/h3-9,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7157 kcal/mol

Physical Properties
Molecular Weight: 374.244 g/mol	logS: -5.22424	SlogP: 3.9709	Reactive groups: 0

Topological Properties
Globularity: 0.0639892	Sterimol/B1: 3.60108	Sterimol/B2: 4.46414	Sterimol/B3: 4.49088
Sterimol/B4: 5.81371	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 561.831	Positive charged surface: 244.991	Negative charged surface: 316.84	Volume: 302.625
Hydrophobic surface: 444.478	Hydrophilic surface: 117.353

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.