MMsINC Database Search


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MMsINC code: MMs00333234

Type: Neutral
Formula: C₁₃H₉BrOS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1564 kcal/mol

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

Topological Properties
Globularity: 3.73455e-07	Sterimol/B1: 2.1846	Sterimol/B2: 2.1854	Sterimol/B3: 3.88285
Sterimol/B4: 4.33788	Sterimol/L: 15.996

Surface and Volume Properties
Accessible surface: 466.828	Positive charged surface: 158.607	Negative charged surface: 308.221	Volume: 234.875
Hydrophobic surface: 431.72	Hydrophilic surface: 35.108

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.