MMsINC Database Search


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

MMsINC code: MMs01102971

Type: Neutral
Formula: C₂₀H₁₉N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(C)/C/1=N/C(C)c1ccccc1

InChI:

InChI=1/C20H19N3OS2/c1-13(14-9-5-4-6-10-14)21-20-23(3)18(24)17(26-20)19-22(2)15-11-7-8-12-16(15)25-19/h4-13H,1-3H3/b19-17-,21-20-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.482 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -5.82444	SlogP: 4.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0575648	Sterimol/B1: 2.17776	Sterimol/B2: 5.04876	Sterimol/B3: 5.34467
Sterimol/B4: 6.20964	Sterimol/L: 18.3388

Surface and Volume Properties
Accessible surface: 635.01	Positive charged surface: 385.516	Negative charged surface: 249.494	Volume: 354.875
Hydrophobic surface: 514.834	Hydrophilic surface: 120.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.