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MMsINC code: MMs02725701

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₄S

SMILES:

Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7147 kcal/mol

Physical Properties
Molecular Weight: 467.384 g/mol	logS: -5.97716	SlogP: 3.81347	Reactive groups: 0

Topological Properties
Globularity: 0.0391334	Sterimol/B1: 2.74132	Sterimol/B2: 4.12459	Sterimol/B3: 5.20095
Sterimol/B4: 5.89983	Sterimol/L: 22.1741

Surface and Volume Properties
Accessible surface: 709.976	Positive charged surface: 405.795	Negative charged surface: 304.181	Volume: 392
Hydrophobic surface: 581.553	Hydrophilic surface: 128.423

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.