MMsINC Database Search


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

MMsINC code: MMs02991452

Type: Neutral
Formula: C₁₆H₁₃BrN₂OS

SMILES:

Brc1cc2sc(nc2cc1)\N=C\c1ccc(OCC)cc1

InChI:

InChI=1/C16H13BrN2OS/c1-2-20-13-6-3-11(4-7-13)10-18-16-19-14-8-5-12(17)9-15(14)21-16/h3-10H,2H2,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0852 kcal/mol

Physical Properties
Molecular Weight: 361.263 g/mol	logS: -6.06445	SlogP: 5.2081	Reactive groups: 0

Topological Properties
Globularity: 0.00359565	Sterimol/B1: 2.37511	Sterimol/B2: 2.3753	Sterimol/B3: 3.52639
Sterimol/B4: 5.15465	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 574.285	Positive charged surface: 283.981	Negative charged surface: 290.304	Volume: 299.5
Hydrophobic surface: 484.102	Hydrophilic surface: 90.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.