MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01347713

Type: Neutral
Formula: C₁₅H₁₃BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C15H13BrO5S/c1-19-10-5-9(6-11(7-10)20-2)15(18)21-8-12(17)13-3-4-14(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)=74.0593 kcal/mol

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

Topological Properties
Globularity: 0.00624601	Sterimol/B1: 2.37567	Sterimol/B2: 2.37703	Sterimol/B3: 2.517
Sterimol/B4: 6.96688	Sterimol/L: 19.0864

Surface and Volume Properties
Accessible surface: 595.374	Positive charged surface: 314.681	Negative charged surface: 280.693	Volume: 302.75
Hydrophobic surface: 498.231	Hydrophilic surface: 97.143

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.