MMsINC Database Search


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

MMsINC code: MMs01312856

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

s1c2c(nc1CCC(=O)NC1CCCc3c1cccc3)cccc2

InChI:

InChI=1/C20H20N2OS/c23-19(12-13-20-22-17-9-3-4-11-18(17)24-20)21-16-10-5-7-14-6-1-2-8-15(14)16/h1-4,6,8-9,11,16H,5,7,10,12-13H2,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.323 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.66009	SlogP: 4.51814	Reactive groups: 0

Topological Properties
Globularity: 0.0322609	Sterimol/B1: 2.45876	Sterimol/B2: 3.11044	Sterimol/B3: 3.66681
Sterimol/B4: 7.3896	Sterimol/L: 18.3002

Surface and Volume Properties
Accessible surface: 600.38	Positive charged surface: 361.347	Negative charged surface: 239.033	Volume: 325.875
Hydrophobic surface: 545.474	Hydrophilic surface: 54.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.