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MMsINC code: MMs01359419

Type: Neutral
Formula: C₁₉H₁₈Br₂O₃S

SMILES:

Brc1cc(sc1Br)C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O

InChI:

InChI=1/C19H18Br2O3S/c20-15-10-17(25-18(15)21)19(23)24-11-16(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-10,12H,1-5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9158 kcal/mol

Physical Properties
Molecular Weight: 486.224 g/mol	logS: -9.11255	SlogP: 6.3605	Reactive groups: 0

Topological Properties
Globularity: 0.0278751	Sterimol/B1: 2.61572	Sterimol/B2: 3.62417	Sterimol/B3: 3.6242
Sterimol/B4: 5.80499	Sterimol/L: 21.3199

Surface and Volume Properties
Accessible surface: 661.569	Positive charged surface: 300.805	Negative charged surface: 360.763	Volume: 369.875
Hydrophobic surface: 586.532	Hydrophilic surface: 75.037

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.