MMsINC Database Search


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

OAKWOOD-ZINC02511148

MMsINC code: MMs02544073

Type: Neutral
Formula: C₆H₅BrO₂S

SMILES:

Brc1csc(C(O)=O)c1C

InChI:

InChI=1/C6H5BrO2S/c1-3-4(7)2-10-5(3)6(8)9/h2H,1H3,(H,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9157 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 221.074 g/mol	logS: -2.41181	SlogP: 2.51722	Reactive groups: 0

Topological Properties
Globularity: 0.0271391	Sterimol/B1: 1.969	Sterimol/B2: 2.1811	Sterimol/B3: 2.51172
Sterimol/B4: 6.19189	Sterimol/L: 10.709

Surface and Volume Properties
Accessible surface: 332.555	Positive charged surface: 113.945	Negative charged surface: 218.611	Volume: 150.625
Hydrophobic surface: 242.011	Hydrophilic surface: 90.544

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02544074
OAKWOOD-ZINC02511148