MMsINC Database Search


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MMsINC code: MMs02331411

Type: Neutral
Formula: C₈H₇Br₃O₂S

SMILES:

BrC(S(=O)(=O)C(Br)Br)c1ccccc1

InChI:

InChI=1/C8H7Br3O2S/c9-7(14(12,13)8(10)11)6-4-2-1-3-5-6/h1-5,7-8H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7789 kcal/mol

Physical Properties
Molecular Weight: 406.92 g/mol	logS: -4.06742	SlogP: 4.0837	Reactive groups: 0

Topological Properties
Globularity: 0.0933011	Sterimol/B1: 3.47417	Sterimol/B2: 3.56082	Sterimol/B3: 3.95135
Sterimol/B4: 4.77605	Sterimol/L: 12.821

Surface and Volume Properties
Accessible surface: 441.074	Positive charged surface: 97.0754	Negative charged surface: 343.999	Volume: 236.75
Hydrophobic surface: 181.104	Hydrophilic surface: 259.97

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

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.