MMsINC Database Search


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MMsINC code: MMs02889769

Type: Neutral
Formula: C₁₆H₁₂BrNO₂S

SMILES:

Brc1ccc(S(=O)(=O)Nc2cc3c(cc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4715 kcal/mol

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

Topological Properties
Globularity: 0.221421	Sterimol/B1: 3.5677	Sterimol/B2: 4.36685	Sterimol/B3: 5.17173
Sterimol/B4: 5.52392	Sterimol/L: 12.929

Surface and Volume Properties
Accessible surface: 527.383	Positive charged surface: 214.878	Negative charged surface: 303.247	Volume: 288
Hydrophobic surface: 446.978	Hydrophilic surface: 80.405

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.