MMsINC Database Search


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

MMsINC code: MMs02330970

Type: Neutral
Formula: C₁₀H₁₁BrO₂S

SMILES:

Brc1sc(cc1C)C(=O)C(C(=O)C)C

InChI:

InChI=1/C10H11BrO2S/c1-5-4-8(14-10(5)11)9(13)6(2)7(3)12/h4,6H,1-3H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1669 kcal/mol

Physical Properties
Molecular Weight: 275.166 g/mol	logS: -3.48098	SlogP: 3.22682	Reactive groups: 0

Topological Properties
Globularity: 0.0888692	Sterimol/B1: 3.05433	Sterimol/B2: 3.28382	Sterimol/B3: 3.76298
Sterimol/B4: 5.21424	Sterimol/L: 13.0937

Surface and Volume Properties
Accessible surface: 439.006	Positive charged surface: 188.168	Negative charged surface: 250.838	Volume: 214.875
Hydrophobic surface: 360.548	Hydrophilic surface: 78.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02330971 NCID-ZINC01701392	MMs02330972 NCID-ZINC01701392	MMs02330973 NCID-ZINC01701392
MMs02330974 NCID-ZINC01701392