MMsINC Database Search


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MMsINC code: MMs01590949

Type: Neutral
Formula: C₁₄H₁₁BrOS

SMILES:

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

InChI:

InChI=1/C14H11BrOS/c1-10-2-4-11(5-3-10)13(16)8-6-12-7-9-14(15)17-12/h2-9H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7108 kcal/mol

Physical Properties
Molecular Weight: 307.211 g/mol	logS: -5.64575	SlogP: 4.71512	Reactive groups: 1

Topological Properties
Globularity: 0.00361793	Sterimol/B1: 2.19344	Sterimol/B2: 2.51224	Sterimol/B3: 4.32266
Sterimol/B4: 5.31073	Sterimol/L: 15.8374

Surface and Volume Properties
Accessible surface: 504.344	Positive charged surface: 187.724	Negative charged surface: 316.619	Volume: 254.5
Hydrophobic surface: 469.501	Hydrophilic surface: 34.843

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.