MMsINC Database Search


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

MMsINC code: MMs01502597

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-24(18-10-12-19(28-2)13-11-18)29(26,27)20-5-3-4-15(14-20)21(25)23-17-8-6-16(22)7-9-17/h3-14H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.187 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.87696	SlogP: 4.426	Reactive groups: 0

Topological Properties
Globularity: 0.0581727	Sterimol/B1: 2.10105	Sterimol/B2: 3.54783	Sterimol/B3: 4.40643
Sterimol/B4: 7.84572	Sterimol/L: 20.7523

Surface and Volume Properties
Accessible surface: 670.561	Positive charged surface: 354.004	Negative charged surface: 316.557	Volume: 377.5
Hydrophobic surface: 567.077	Hydrophilic surface: 103.484

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.