MMsINC Database Search


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MMsINC code: MMs02246739

Type: Neutral
Formula: C₁₆H₁₆Br₂O₂S

SMILES:

BrC(CS(=O)(=O)CC(Br)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16Br2O2S/c17-15(13-7-3-1-4-8-13)11-21(19,20)12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9668 kcal/mol

Physical Properties
Molecular Weight: 432.176 g/mol	logS: -5.42457	SlogP: 4.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0789252	Sterimol/B1: 2.16781	Sterimol/B2: 3.73497	Sterimol/B3: 3.87498
Sterimol/B4: 5.98894	Sterimol/L: 16.7082

Surface and Volume Properties
Accessible surface: 579.459	Positive charged surface: 243.438	Negative charged surface: 336.021	Volume: 320.125
Hydrophobic surface: 411.178	Hydrophilic surface: 168.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.