MMsINC Database Search


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

MMsINC code: MMs00754021

Type: Neutral
Formula: C₁₆H₁₃N₃OS₂

SMILES:

s1cc(nc1NC(=O)CSc1ncccc1)-c1ccccc1

InChI:

InChI=1/C16H13N3OS2/c20-14(11-21-15-8-4-5-9-17-15)19-16-18-13(10-22-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8784 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -5.32238	SlogP: 3.9359	Reactive groups: 0

Topological Properties
Globularity: 0.00155258	Sterimol/B1: 2.37251	Sterimol/B2: 2.37658	Sterimol/B3: 3.37476
Sterimol/B4: 5.54347	Sterimol/L: 19.9332

Surface and Volume Properties
Accessible surface: 577.532	Positive charged surface: 313.306	Negative charged surface: 264.226	Volume: 295.625
Hydrophobic surface: 467.032	Hydrophilic surface: 110.5

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.