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MMsINC code: MMs00862193

Type: Neutral
Formula: C₂₁H₂₅BrN₂O₄S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(OCC)ccc2OCC)cc1

InChI:

InChI=1/C21H25BrN2O4S/c1-4-27-16-7-9-20(28-5-2)21(13-16)29(25,26)23-11-10-17-14(3)24-19-8-6-15(22)12-18(17)19/h6-9,12-13,23-24H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2136 kcal/mol

Physical Properties
Molecular Weight: 481.411 g/mol	logS: -5.50109	SlogP: 4.55719	Reactive groups: 0

Topological Properties
Globularity: 0.135202	Sterimol/B1: 3.81769	Sterimol/B2: 5.54632	Sterimol/B3: 5.84846
Sterimol/B4: 6.40719	Sterimol/L: 16.9476

Surface and Volume Properties
Accessible surface: 697.066	Positive charged surface: 383.879	Negative charged surface: 310.681	Volume: 409.125
Hydrophobic surface: 547.222	Hydrophilic surface: 149.844

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: 0

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Ions/Tautomers related molecules: no related molecules available.