MMsINC Database Search


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MMsINC code: MMs00185750

Type: Neutral
Formula: C₁₈H₁₈BrNO₅S

SMILES:

Brc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(cc2)C)cc1

InChI:

InChI=1/C18H18BrNO5S/c1-13-2-3-14(18(21)25-16-6-4-15(19)5-7-16)12-17(13)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.079 kcal/mol

Physical Properties
Molecular Weight: 440.314 g/mol	logS: -4.95484	SlogP: 2.99762	Reactive groups: 0

Topological Properties
Globularity: 0.0431968	Sterimol/B1: 2.54776	Sterimol/B2: 2.88491	Sterimol/B3: 4.21633
Sterimol/B4: 7.41971	Sterimol/L: 19.4952

Surface and Volume Properties
Accessible surface: 630.547	Positive charged surface: 328.933	Negative charged surface: 301.615	Volume: 348.875
Hydrophobic surface: 533.86	Hydrophilic surface: 96.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.