MMsINC Database Search


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

MMsINC code: MMs02804670

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₄S

SMILES:

Brc1cc(OCC)c(S(=O)(=O)NCCc2c3cc(OC)ccc3[nH]c2C)cc1

InChI:

InChI=1/C20H23BrN2O4S/c1-4-27-19-11-14(21)5-8-20(19)28(24,25)22-10-9-16-13(2)23-18-7-6-15(26-3)12-17(16)18/h5-8,11-12,22-23H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3916 kcal/mol

Physical Properties
Molecular Weight: 467.384 g/mol	logS: -5.17388	SlogP: 4.16709	Reactive groups: 0

Topological Properties
Globularity: 0.223933	Sterimol/B1: 2.33499	Sterimol/B2: 5.29363	Sterimol/B3: 6.77508
Sterimol/B4: 7.48975	Sterimol/L: 14.0967

Surface and Volume Properties
Accessible surface: 654.937	Positive charged surface: 368.694	Negative charged surface: 284.219	Volume: 392.875
Hydrophobic surface: 525.581	Hydrophilic surface: 129.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.