MMsINC Database Search


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MMsINC code: MMs00368695

Type: Neutral
Formula: C₁₃H₉BrOS

SMILES:

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

InChI:

InChI=1/C13H9BrOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9996 kcal/mol

Physical Properties
Molecular Weight: 293.184 g/mol	logS: -4.86057	SlogP: 4.4067	Reactive groups: 1

Topological Properties
Globularity: 4.0917e-07	Sterimol/B1: 2.18489	Sterimol/B2: 2.18511	Sterimol/B3: 3.86494
Sterimol/B4: 4.25007	Sterimol/L: 16.0864

Surface and Volume Properties
Accessible surface: 470.659	Positive charged surface: 159.165	Negative charged surface: 311.495	Volume: 237.5
Hydrophobic surface: 433.526	Hydrophilic surface: 37.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.