MMsINC Database Search


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

MMsINC code: MMs03532181

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cc(nc1Nc1ccccc1C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H20N4OS/c1-14-6-2-4-8-17(14)24-21-25-19(13-27-21)20(26)22-11-10-15-12-23-18-9-5-3-7-16(15)18/h2-9,12-13,23H,10-11H2,1H3,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8762 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.05536	SlogP: 4.64889	Reactive groups: 0

Topological Properties
Globularity: 0.0436169	Sterimol/B1: 2.19372	Sterimol/B2: 3.99981	Sterimol/B3: 4.43972
Sterimol/B4: 7.37243	Sterimol/L: 21.0376

Surface and Volume Properties
Accessible surface: 671.471	Positive charged surface: 384.647	Negative charged surface: 282.791	Volume: 359.375
Hydrophobic surface: 540.367	Hydrophilic surface: 131.104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.