MMsINC Database Search


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MMsINC code: MMs00055778

Type: Neutral
Formula: C₁₄H₁₂Br₂OS

SMILES:

BrC(C(Br)C(=O)c1ccc(cc1)C)c1sccc1

InChI:

InChI=1/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6069 kcal/mol

Physical Properties
Molecular Weight: 388.123 g/mol	logS: -5.92534	SlogP: 5.65432	Reactive groups: 1

Topological Properties
Globularity: 0.037139	Sterimol/B1: 2.62371	Sterimol/B2: 3.60598	Sterimol/B3: 4.13934
Sterimol/B4: 6.10552	Sterimol/L: 15.181

Surface and Volume Properties
Accessible surface: 505.824	Positive charged surface: 193.994	Negative charged surface: 311.831	Volume: 282
Hydrophobic surface: 358.971	Hydrophilic surface: 146.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.