MMsINC Database Search


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MMsINC code: MMs01493062

Type: Neutral
Formula: C₁₅H₁₃BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1c(OC)cccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3679 kcal/mol

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

Topological Properties
Globularity: 0.0571807	Sterimol/B1: 2.35263	Sterimol/B2: 3.76632	Sterimol/B3: 3.89021
Sterimol/B4: 9.52371	Sterimol/L: 17.2933

Surface and Volume Properties
Accessible surface: 600.067	Positive charged surface: 316.15	Negative charged surface: 283.917	Volume: 300.625
Hydrophobic surface: 519.482	Hydrophilic surface: 80.585

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.