MMsINC Database Search


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

MMsINC code: MMs01410631

Type: Neutral
Formula: C₁₆H₁₁N₃S₃

SMILES:

s1c(ncc1CSc1ncnc2sccc12)-c1ccccc1

InChI:

InChI=1/C16H11N3S3/c1-2-4-11(5-3-1)14-17-8-12(22-14)9-21-16-13-6-7-20-15(13)18-10-19-16/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4648 kcal/mol

Physical Properties
Molecular Weight: 341.483 g/mol	logS: -7.36144	SlogP: 5.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0506366	Sterimol/B1: 3.51911	Sterimol/B2: 4.1719	Sterimol/B3: 4.30683
Sterimol/B4: 5.22818	Sterimol/L: 18.8331

Surface and Volume Properties
Accessible surface: 575.58	Positive charged surface: 291.741	Negative charged surface: 278.242	Volume: 298.875
Hydrophobic surface: 453.572	Hydrophilic surface: 122.008

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.