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MMsINC code: MMs00013132

Type: Ionized
Formula: C₈H₄BrClNO₄S-

SMILES:

Brc1ccc2[nH]cc(OS(=O)(=O)[O-])c2c1Cl

InChI:

InChI=1/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.215 kcal/mol

Physical Properties
Molecular Weight: 325.546 g/mol	logS: -3.75383	SlogP: 2.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0220546	Sterimol/B1: 3.03951	Sterimol/B2: 3.04069	Sterimol/B3: 3.10326
Sterimol/B4: 6.11589	Sterimol/L: 11.9489

Surface and Volume Properties
Accessible surface: 422.085	Positive charged surface: 106.776	Negative charged surface: 309.541	Volume: 206.375
Hydrophobic surface: 257.186	Hydrophilic surface: 164.899

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

Parent related molecule:

MMs00013131
ACROSORGANICS-ZINC02169495