MMsINC Database Search


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

MMsINC code: MMs01622954

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄S

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C17H16Cl2N2O4S/c18-13-4-5-15(19)16(11-13)20-17(22)12-2-1-3-14(10-12)26(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8838 kcal/mol

Physical Properties
Molecular Weight: 415.297 g/mol	logS: -5.02849	SlogP: 3.2666	Reactive groups: 0

Topological Properties
Globularity: 0.058534	Sterimol/B1: 2.52753	Sterimol/B2: 3.88853	Sterimol/B3: 4.40098
Sterimol/B4: 8.13236	Sterimol/L: 17.2352

Surface and Volume Properties
Accessible surface: 610.513	Positive charged surface: 302.544	Negative charged surface: 307.969	Volume: 342.25
Hydrophobic surface: 512.433	Hydrophilic surface: 98.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.