MMsINC Database Search


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

MMsINC code: MMs03094019

Type: Neutral
Formula: C₁₁H₈BrN₃O₄S

SMILES:

Brc1ccc(nc1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H8BrN3O4S/c12-8-4-5-11(13-7-8)14-20(18,19)10-3-1-2-9(6-10)15(16)17/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6262 kcal/mol

Physical Properties
Molecular Weight: 358.172 g/mol	logS: -3.98046	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.15174	Sterimol/B1: 2.88502	Sterimol/B2: 3.84493	Sterimol/B3: 4.13926
Sterimol/B4: 6.54905	Sterimol/L: 13.8704

Surface and Volume Properties
Accessible surface: 486.135	Positive charged surface: 165.075	Negative charged surface: 321.06	Volume: 252.75
Hydrophobic surface: 312.357	Hydrophilic surface: 173.778

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.