MMsINC Database Search


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MMsINC code: MMs03313961

Type: Neutral
Formula: C₉H₁₃BrNO₃S+

SMILES:

BrCC[n+]1ccccc1CCS(O)(=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0188 kcal/mol

Physical Properties
Molecular Weight: 295.177 g/mol	logS: -1.29839	SlogP: 0.49997	Reactive groups: 1

Topological Properties
Globularity: 0.12369	Sterimol/B1: 2.46491	Sterimol/B2: 2.9294	Sterimol/B3: 3.08501
Sterimol/B4: 8.56847	Sterimol/L: 12.2269

Surface and Volume Properties
Accessible surface: 441.939	Positive charged surface: 211.98	Negative charged surface: 229.959	Volume: 223.625
Hydrophobic surface: 218.389	Hydrophilic surface: 223.55

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

MMs03313962
PUBCHEM-ZINC05583101