MMsINC Database Search


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

MMsINC code: MMs02769793

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O₄S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cc(Cl)ccc2OC)cc1

InChI:

InChI=1/C23H22Cl2N2O4S/c1-15-4-8-19(9-5-15)32(29,30)27(21-10-6-17(24)12-16(21)2)14-23(28)26-20-13-18(25)7-11-22(20)31-3/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.506 kcal/mol

Physical Properties
Molecular Weight: 493.411 g/mol	logS: -7.27208	SlogP: 5.45284	Reactive groups: 0

Topological Properties
Globularity: 0.114079	Sterimol/B1: 2.85177	Sterimol/B2: 4.62663	Sterimol/B3: 6.30556
Sterimol/B4: 10.3215	Sterimol/L: 17.8228

Surface and Volume Properties
Accessible surface: 729.286	Positive charged surface: 374.266	Negative charged surface: 355.021	Volume: 425.75
Hydrophobic surface: 647.62	Hydrophilic surface: 81.666

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.