MMsINC Database Search


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MMsINC code: MMs00894228

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₄S

SMILES:

Brc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCOC)cc1

InChI:

InChI=1/C18H21BrN2O4S/c1-25-12-11-20-18(22)17(13-14-5-3-2-4-6-14)21-26(23,24)16-9-7-15(19)8-10-16/h2-10,17,21H,11-13H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7368 kcal/mol

Physical Properties
Molecular Weight: 441.346 g/mol	logS: -4.45783	SlogP: 2.10127	Reactive groups: 0

Topological Properties
Globularity: 0.209015	Sterimol/B1: 3.17261	Sterimol/B2: 3.91997	Sterimol/B3: 4.93054
Sterimol/B4: 7.14904	Sterimol/L: 15.5829

Surface and Volume Properties
Accessible surface: 620.412	Positive charged surface: 364.78	Negative charged surface: 255.632	Volume: 367.25
Hydrophobic surface: 513.568	Hydrophilic surface: 106.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.