MMsINC Database Search


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MMsINC code: MMs01481067

Type: Neutral
Formula: C₂₀H₂₂BrNO₆S

SMILES:

Brc1ccc(cc1S(=O)(=O)N1CCOCC1)C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C20H22BrNO6S/c1-15-2-5-17(6-3-15)27-12-13-28-20(23)16-4-7-18(21)19(14-16)29(24,25)22-8-10-26-11-9-22/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.867 kcal/mol

Physical Properties
Molecular Weight: 484.367 g/mol	logS: -5.38068	SlogP: 3.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0477865	Sterimol/B1: 2.56507	Sterimol/B2: 4.50645	Sterimol/B3: 4.73704
Sterimol/B4: 6.82131	Sterimol/L: 20.9202

Surface and Volume Properties
Accessible surface: 707.988	Positive charged surface: 420.954	Negative charged surface: 287.034	Volume: 391.875
Hydrophobic surface: 601.226	Hydrophilic surface: 106.762

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.