MMsINC Database Search


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

MMsINC code: MMs02397913

Type: Neutral
Formula: C₁₃H₈Br₂OS

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1sc(Br)cc1

InChI:

InChI=1/C13H8Br2OS/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(15)17-11/h1-8H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5859 kcal/mol

Physical Properties
Molecular Weight: 372.08 g/mol	logS: -6.26222	SlogP: 5.1692	Reactive groups: 1

Topological Properties
Globularity: 1.90849e-07	Sterimol/B1: 2.17957	Sterimol/B2: 2.19043	Sterimol/B3: 2.92794
Sterimol/B4: 6.26224	Sterimol/L: 16.2856

Surface and Volume Properties
Accessible surface: 511.28	Positive charged surface: 137.352	Negative charged surface: 373.928	Volume: 262.75
Hydrophobic surface: 477.349	Hydrophilic surface: 33.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.