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MMsINC code: MMs01357774

Type: Neutral
Formula: C₂₂H₂₁BrN₂O₄S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3C)cc2)c(OCC)cc1

InChI:

InChI=1/C22H21BrN2O4S/c1-3-29-20-13-8-16(23)14-21(20)30(27,28)25-18-11-9-17(10-12-18)24-22(26)19-7-5-4-6-15(19)2/h4-14,25H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.404 kcal/mol

Physical Properties
Molecular Weight: 489.39 g/mol	logS: -6.95861	SlogP: 5.20932	Reactive groups: 0

Topological Properties
Globularity: 0.0843934	Sterimol/B1: 2.41815	Sterimol/B2: 3.86217	Sterimol/B3: 7.00255
Sterimol/B4: 8.15354	Sterimol/L: 18.4376

Surface and Volume Properties
Accessible surface: 711.666	Positive charged surface: 350.242	Negative charged surface: 361.423	Volume: 405.75
Hydrophobic surface: 585.469	Hydrophilic surface: 126.197

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.