MMsINC Database Search


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MMsINC code: MMs01354837

Type: Neutral
Formula: C₁₅H₁₃BrO₃S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C15H13BrO3S/c1-9-3-4-10(2)11(7-9)15(18)19-8-12(17)13-5-6-14(16)20-13/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1635 kcal/mol

Physical Properties
Molecular Weight: 353.236 g/mol	logS: -6.02202	SlogP: 4.16714	Reactive groups: 0

Topological Properties
Globularity: 0.00911677	Sterimol/B1: 2.01253	Sterimol/B2: 2.41388	Sterimol/B3: 2.50507
Sterimol/B4: 7.6861	Sterimol/L: 17.3377

Surface and Volume Properties
Accessible surface: 553.634	Positive charged surface: 247.82	Negative charged surface: 305.814	Volume: 285.5
Hydrophobic surface: 490.764	Hydrophilic surface: 62.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.