MMsINC Database Search


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

MMsINC code: MMs01506401

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₆S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C20H16Cl2N2O6S/c21-13-7-8-16(22)18(10-13)31(27,28)24-17-6-2-1-5-15(17)20(26)30-12-19(25)23-11-14-4-3-9-29-14/h1-10,24H,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1831 kcal/mol

Physical Properties
Molecular Weight: 483.328 g/mol	logS: -6.58907	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0301485	Sterimol/B1: 2.55024	Sterimol/B2: 3.45653	Sterimol/B3: 4.60261
Sterimol/B4: 8.15738	Sterimol/L: 21.8884

Surface and Volume Properties
Accessible surface: 717.221	Positive charged surface: 311.047	Negative charged surface: 406.174	Volume: 390.5
Hydrophobic surface: 552.181	Hydrophilic surface: 165.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.