MMsINC Database Search


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

MMsINC code: MMs00135783

Type: Neutral
Formula: C₁₃H₁₄N₄OS

SMILES:

S(CC(=O)Nc1nc(cc(n1)C)C)c1ncccc1

InChI:

InChI=1/C13H14N4OS/c1-9-7-10(2)16-13(15-9)17-11(18)8-19-12-5-3-4-6-14-12/h3-7H,8H2,1-2H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9222 kcal/mol

Physical Properties
Molecular Weight: 274.348 g/mol	logS: -3.58721	SlogP: 2.21924	Reactive groups: 0

Topological Properties
Globularity: 0.00689417	Sterimol/B1: 2.03339	Sterimol/B2: 2.51203	Sterimol/B3: 2.51276
Sterimol/B4: 7.19358	Sterimol/L: 17.0606

Surface and Volume Properties
Accessible surface: 532.205	Positive charged surface: 347.006	Negative charged surface: 185.2	Volume: 260.375
Hydrophobic surface: 412.831	Hydrophilic surface: 119.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.