MMsINC Database Search


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MMsINC code: MMs02789788

Type: Neutral
Formula: C₁₆H₁₂BrNO₂S

SMILES:

Brc1ccccc1NS(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H12BrNO2S/c17-15-7-3-4-8-16(15)18-21(19,20)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.822 kcal/mol

Physical Properties
Molecular Weight: 362.247 g/mol	logS: -6.01499	SlogP: 4.4031	Reactive groups: 0

Topological Properties
Globularity: 0.181951	Sterimol/B1: 2.97125	Sterimol/B2: 4.69478	Sterimol/B3: 4.69692
Sterimol/B4: 6.42734	Sterimol/L: 12.9337

Surface and Volume Properties
Accessible surface: 510.266	Positive charged surface: 206.22	Negative charged surface: 295.655	Volume: 285.875
Hydrophobic surface: 436.522	Hydrophilic surface: 73.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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.