MMsINC Database Search


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MMsINC code: MMs01508000

Type: Neutral
Formula: C₁₆H₁₅BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C16H15BrO5S/c1-3-21-12-5-4-10(8-13(12)20-2)16(19)22-9-11(18)14-6-7-15(17)23-14/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6274 kcal/mol

Physical Properties
Molecular Weight: 399.261 g/mol	logS: -5.50215	SlogP: 3.9576	Reactive groups: 0

Topological Properties
Globularity: 0.00736523	Sterimol/B1: 2.37886	Sterimol/B2: 2.38029	Sterimol/B3: 2.55275
Sterimol/B4: 7.7735	Sterimol/L: 20.0045

Surface and Volume Properties
Accessible surface: 621.532	Positive charged surface: 325.956	Negative charged surface: 295.577	Volume: 320.875
Hydrophobic surface: 511.488	Hydrophilic surface: 110.044

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.