MMsINC Database Search


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MMsINC code: MMs01591373

Type: Neutral
Formula: C₁₃H₉BrOS

SMILES:

Brc1ccccc1C(=O)\C=C\c1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6103 kcal/mol

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

Topological Properties
Globularity: 2.14911e-07	Sterimol/B1: 2.17646	Sterimol/B2: 2.19354	Sterimol/B3: 2.56426
Sterimol/B4: 6.83072	Sterimol/L: 14.5635

Surface and Volume Properties
Accessible surface: 460.874	Positive charged surface: 165.426	Negative charged surface: 295.448	Volume: 234.625
Hydrophobic surface: 440.837	Hydrophilic surface: 20.037

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.