MMsINC Database Search


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

MMsINC code: MMs01535863

Type: Neutral
Formula: C₁₃H₉BrO₂S

SMILES:

Brc1ccc(cc1)\C=C(\C(O)=O)/c1sccc1

InChI:

InChI=1/C13H9BrO2S/c14-10-5-3-9(4-6-10)8-11(13(15)16)12-2-1-7-17-12/h1-8H,(H,15,16)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5988 kcal/mol

Physical Properties
Molecular Weight: 309.183 g/mol	logS: -4.53465	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0802228	Sterimol/B1: 3.0211	Sterimol/B2: 3.44456	Sterimol/B3: 4.2198
Sterimol/B4: 4.94908	Sterimol/L: 15.2116

Surface and Volume Properties
Accessible surface: 470.061	Positive charged surface: 190.061	Negative charged surface: 280	Volume: 241.5
Hydrophobic surface: 400.737	Hydrophilic surface: 69.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01535864
ENAMINE-ZINC04218821