MMsINC Database Search


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MMsINC code: MMs00045045

Type: Neutral
Formula: C₁₂H₉BrOS

SMILES:

BrCC(=O)c1sc(cc1)-c1ccccc1

InChI:

InChI=1/C12H9BrOS/c13-8-10(14)12-7-6-11(15-12)9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5863 kcal/mol

Physical Properties
Molecular Weight: 281.173 g/mol	logS: -4.98517	SlogP: 3.9927	Reactive groups: 1

Topological Properties
Globularity: 0.00592592	Sterimol/B1: 2.37356	Sterimol/B2: 2.37653	Sterimol/B3: 3.53516
Sterimol/B4: 4.66382	Sterimol/L: 15.28

Surface and Volume Properties
Accessible surface: 447.477	Positive charged surface: 168.136	Negative charged surface: 279.341	Volume: 225.25
Hydrophobic surface: 321.865	Hydrophilic surface: 125.612

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.