MMsINC Database Search


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

MMsINC code: MMs02650818

Type: Neutral
Formula: C₆H₇BrN₂O₂S

SMILES:

Brc1ccc(nc1)NS(=O)(=O)C

InChI:

InChI=1/C6H7BrN2O2S/c1-12(10,11)9-6-3-2-5(7)4-8-6/h2-4H,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.38617 kcal/mol

Physical Properties
Molecular Weight: 251.104 g/mol	logS: -1.36637	SlogP: 1.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0923877	Sterimol/B1: 2.41457	Sterimol/B2: 2.99071	Sterimol/B3: 4.36949
Sterimol/B4: 4.76257	Sterimol/L: 11.7179

Surface and Volume Properties
Accessible surface: 375.605	Positive charged surface: 158.748	Negative charged surface: 216.857	Volume: 173.375
Hydrophobic surface: 274.408	Hydrophilic surface: 101.197

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.