MMsINC Database Search


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MMsINC code: MMs01491537

Type: Neutral
Formula: C₂₀H₂₂BrNO₆S

SMILES:

Brc1ccc(cc1S(=O)(=O)N1CCOCC1)C(OCCc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.732 kcal/mol

Physical Properties
Molecular Weight: 484.367 g/mol	logS: -4.94179	SlogP: 2.87807	Reactive groups: 0

Topological Properties
Globularity: 0.0290726	Sterimol/B1: 3.11882	Sterimol/B2: 3.14298	Sterimol/B3: 4.22046
Sterimol/B4: 6.83261	Sterimol/L: 22.0911

Surface and Volume Properties
Accessible surface: 704.823	Positive charged surface: 438.314	Negative charged surface: 266.509	Volume: 391.5
Hydrophobic surface: 592.275	Hydrophilic surface: 112.548

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.