MMsINC Database Search


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

MMsINC code: MMs00506474

Type: Neutral
Formula: C₁₄H₁₀BrN₃OS₂

SMILES:

Brc1ccc(nc1)NC(=O)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C14H10BrN3OS2/c15-9-5-6-12(16-7-9)18-13(19)8-20-14-17-10-3-1-2-4-11(10)21-14/h1-7H,8H2,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.874 kcal/mol

Physical Properties
Molecular Weight: 380.29 g/mol	logS: -5.83307	SlogP: 4.1846	Reactive groups: 0

Topological Properties
Globularity: 0.0023146	Sterimol/B1: 2.30574	Sterimol/B2: 2.52309	Sterimol/B3: 3.44136
Sterimol/B4: 4.44144	Sterimol/L: 20.1079

Surface and Volume Properties
Accessible surface: 573.946	Positive charged surface: 259.693	Negative charged surface: 314.253	Volume: 294.125
Hydrophobic surface: 439.825	Hydrophilic surface: 134.121

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.