MMsINC Database Search


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MMsINC code: MMs02324296

Type: Neutral
Formula: C₁₂H₉BrO₂S

SMILES:

Brc1sc(cc1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H9BrO2S/c1-15-9-4-2-8(3-5-9)12(14)10-6-7-11(13)16-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4463 kcal/mol

Physical Properties
Molecular Weight: 297.172 g/mol	logS: -4.71639	SlogP: 3.7502	Reactive groups: 0

Topological Properties
Globularity: 0.0196258	Sterimol/B1: 2.5112	Sterimol/B2: 3.04099	Sterimol/B3: 4.23536
Sterimol/B4: 5.79775	Sterimol/L: 14.0074

Surface and Volume Properties
Accessible surface: 460.571	Positive charged surface: 203.306	Negative charged surface: 257.266	Volume: 229.75
Hydrophobic surface: 413.166	Hydrophilic surface: 47.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.