MMsINC Database Search


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

MMsINC code: MMs02776927

Type: Ionized
Formula: C₁₉H₁₃BrNO₅S₂-

SMILES:

Brc1cc(OC)c(OC)cc1\C=C\1/SC(=S)N(C/1=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H14BrNO5S2/c1-25-14-7-11(13(20)9-15(14)26-2)8-16-17(22)21(19(27)28-16)12-5-3-4-10(6-12)18(23)24/h3-9H,1-2H3,(H,23,24)/p-1/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.864 kcal/mol

Physical Properties
Molecular Weight: 479.351 g/mol	logS: -7.48281	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0533847	Sterimol/B1: 2.1832	Sterimol/B2: 4.64515	Sterimol/B3: 4.81542
Sterimol/B4: 8.17203	Sterimol/L: 19.2648

Surface and Volume Properties
Accessible surface: 672.59	Positive charged surface: 321.245	Negative charged surface: 351.345	Volume: 375.25
Hydrophobic surface: 438.044	Hydrophilic surface: 234.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02776926
PUBCHEM-ZINC01135476