MMsINC Database Search


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MMsINC code: MMs01493051

Type: Neutral
Formula: C₁₅H₁₃BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C15H13BrO5S/c1-19-9-3-4-10(12(7-9)20-2)15(18)21-8-11(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6063 kcal/mol

Physical Properties
Molecular Weight: 385.234 g/mol	logS: -5.17494	SlogP: 3.5675	Reactive groups: 0

Topological Properties
Globularity: 0.00699905	Sterimol/B1: 1.969	Sterimol/B2: 2.37538	Sterimol/B3: 2.37633
Sterimol/B4: 8.42884	Sterimol/L: 18.8036

Surface and Volume Properties
Accessible surface: 593.323	Positive charged surface: 318.308	Negative charged surface: 275.015	Volume: 302
Hydrophobic surface: 506.59	Hydrophilic surface: 86.733

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.