MMsINC Database Search


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

MMsINC code: MMs02605406

Type: Neutral
Formula: C₂₂H₂₂BrNO₆S

SMILES:

Brc1ccc(S(=O)(=O)N(C(=O)CCC)c2cc3c(oc(C)c3C(OCC)=O)cc2)cc1

InChI:

InChI=1/C22H22BrNO6S/c1-4-6-20(25)24(31(27,28)17-10-7-15(23)8-11-17)16-9-12-19-18(13-16)21(14(3)30-19)22(26)29-5-2/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3316 kcal/mol

Physical Properties
Molecular Weight: 508.389 g/mol	logS: -7.81033	SlogP: 5.20242	Reactive groups: 0

Topological Properties
Globularity: 0.109026	Sterimol/B1: 2.19622	Sterimol/B2: 3.51063	Sterimol/B3: 4.83504
Sterimol/B4: 9.84763	Sterimol/L: 17.1647

Surface and Volume Properties
Accessible surface: 739.442	Positive charged surface: 368.706	Negative charged surface: 364.789	Volume: 417.75
Hydrophobic surface: 582.086	Hydrophilic surface: 157.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.