MMsINC Database Search


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

MMsINC code: MMs01238500

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C16H16Cl2N2O4S/c17-12-3-6-15(14(18)9-12)24-10-16(21)20-8-7-11-1-4-13(5-2-11)25(19,22)23/h1-6,9H,7-8,10H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2143 kcal/mol

Physical Properties
Molecular Weight: 403.286 g/mol	logS: -5.13239	SlogP: 2.37847	Reactive groups: 0

Topological Properties
Globularity: 0.0265781	Sterimol/B1: 2.43222	Sterimol/B2: 3.27057	Sterimol/B3: 4.81779
Sterimol/B4: 5.62141	Sterimol/L: 22.3236

Surface and Volume Properties
Accessible surface: 645.256	Positive charged surface: 299.746	Negative charged surface: 345.51	Volume: 331.625
Hydrophobic surface: 458.859	Hydrophilic surface: 186.397

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

MMs01238501
ENAMINE-ZINC01134745