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ENAMINE-ZINC04219066

MMsINC code: MMs01536155

Type: Neutral
Formula: C₈H₉BrO₂S

SMILES:

Brc1sc(cc1)CCCC(O)=O

InChI:

InChI=1/C8H9BrO2S/c9-7-5-4-6(12-7)2-1-3-8(10)11/h4-5H,1-3H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.42813 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 249.128 g/mol	logS: -2.70776	SlogP: 2.91787	Reactive groups: 0

Topological Properties
Globularity: 0.0904192	Sterimol/B1: 2.32107	Sterimol/B2: 2.66271	Sterimol/B3: 4.27603
Sterimol/B4: 4.50585	Sterimol/L: 14.1088

Surface and Volume Properties
Accessible surface: 411.22	Positive charged surface: 183.407	Negative charged surface: 227.813	Volume: 186.125
Hydrophobic surface: 310.595	Hydrophilic surface: 100.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01536156
ENAMINE-ZINC04219066