MMsINC Database Search


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MMsINC code: MMs01491538

Type: Neutral
Formula: C₂₁H₂₄BrNO₆S

SMILES:

Brc1ccc(cc1S(=O)(=O)N1CCOCC1)C(OCCOc1cc(ccc1)CC)=O

InChI:

InChI=1/C21H24BrNO6S/c1-2-16-4-3-5-18(14-16)28-12-13-29-21(24)17-6-7-19(22)20(15-17)30(25,26)23-8-10-27-11-9-23/h3-7,14-15H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.994 kcal/mol

Physical Properties
Molecular Weight: 498.394 g/mol	logS: -5.8959	SlogP: 3.26817	Reactive groups: 0

Topological Properties
Globularity: 0.0511978	Sterimol/B1: 2.49163	Sterimol/B2: 4.70244	Sterimol/B3: 4.73291
Sterimol/B4: 8.88762	Sterimol/L: 19.8976

Surface and Volume Properties
Accessible surface: 733.44	Positive charged surface: 451.677	Negative charged surface: 281.763	Volume: 410.25
Hydrophobic surface: 603.743	Hydrophilic surface: 129.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.