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MMsINC code: MMs00284055

Type: Neutral
Formula: C₉H₁₃BrNO₃S+

SMILES:

BrCC[n+]1ccc(cc1)CCS(O)(=O)=O

InChI:

InChI=1/C9H12BrNO3S/c10-4-7-11-5-1-9(2-6-11)3-8-15(12,13)14/h1-2,5-6H,3-4,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1884 kcal/mol

Physical Properties
Molecular Weight: 295.177 g/mol	logS: -1.14547	SlogP: 0.49997	Reactive groups: 1

Topological Properties
Globularity: 0.0562892	Sterimol/B1: 2.43094	Sterimol/B2: 2.69858	Sterimol/B3: 3.2086
Sterimol/B4: 4.81367	Sterimol/L: 16.1018

Surface and Volume Properties
Accessible surface: 468.769	Positive charged surface: 242.29	Negative charged surface: 226.479	Volume: 222.75
Hydrophobic surface: 217.563	Hydrophilic surface: 251.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00284056
ASINEX-ZINC03040193