MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00877964

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂S

SMILES:

Brc1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1

InChI:

InChI=1/C15H11BrN2O2S/c16-12-6-8-13(9-7-12)18-21(19,20)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7079 kcal/mol

Physical Properties
Molecular Weight: 363.235 g/mol	logS: -4.72565	SlogP: 3.7981	Reactive groups: 0

Topological Properties
Globularity: 0.286984	Sterimol/B1: 2.48923	Sterimol/B2: 4.58903	Sterimol/B3: 5.56014
Sterimol/B4: 7.04553	Sterimol/L: 13.1823

Surface and Volume Properties
Accessible surface: 513.432	Positive charged surface: 227.168	Negative charged surface: 281.821	Volume: 281.5
Hydrophobic surface: 433.934	Hydrophilic surface: 79.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.