MMsINC Database Search


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

MMsINC code: MMs03331606

Type: Neutral
Formula: C₁₄H₁₁N₃OS₂

SMILES:

s1c(ccc1C)C(=O)Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C14H11N3OS2/c1-9-5-6-12(20-9)13(18)17-14-16-11(8-19-14)10-4-2-3-7-15-10/h2-8H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9217 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -4.05214	SlogP: 3.82732	Reactive groups: 0

Topological Properties
Globularity: 0.00229105	Sterimol/B1: 2.19281	Sterimol/B2: 2.5122	Sterimol/B3: 2.72385
Sterimol/B4: 6.49237	Sterimol/L: 17.6878

Surface and Volume Properties
Accessible surface: 525.119	Positive charged surface: 275.433	Negative charged surface: 249.686	Volume: 266
Hydrophobic surface: 447.311	Hydrophilic surface: 77.808

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.