MMsINC Database Search


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MMsINC code: MMs02349368

Type: Neutral
Formula: C₁₄H₁₁BrO₂S

SMILES:

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

InChI:

InChI=1/C14H11BrO2S/c15-14(11-12-7-3-1-4-8-12)18(16,17)13-9-5-2-6-10-13/h1-11H/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.109 kcal/mol

Physical Properties
Molecular Weight: 323.21 g/mol	logS: -5.01433	SlogP: 3.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0717433	Sterimol/B1: 2.65851	Sterimol/B2: 3.32733	Sterimol/B3: 3.62362
Sterimol/B4: 7.56668	Sterimol/L: 12.9221

Surface and Volume Properties
Accessible surface: 452.602	Positive charged surface: 181.452	Negative charged surface: 271.151	Volume: 255.5
Hydrophobic surface: 407.737	Hydrophilic surface: 44.865

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.