MMsINC Database Search


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

MMsINC code: MMs02614186

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2c(cc1-c1cc(cnc1)-c1nc(nc(NCCOC)c1)C)cccc2

InChI:

InChI=1/C21H20N4OS/c1-14-24-18(11-21(25-14)23-7-8-26-2)16-9-17(13-22-12-16)20-10-15-5-3-4-6-19(15)27-20/h3-6,9-13H,7-8H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6069 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.56304	SlogP: 4.78702	Reactive groups: 0

Topological Properties
Globularity: 0.00839952	Sterimol/B1: 2.03159	Sterimol/B2: 2.62783	Sterimol/B3: 3.39979
Sterimol/B4: 8.70509	Sterimol/L: 21.5744

Surface and Volume Properties
Accessible surface: 674.801	Positive charged surface: 450.181	Negative charged surface: 213.499	Volume: 362.5
Hydrophobic surface: 583.354	Hydrophilic surface: 91.447

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.