MMsINC Database Search


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

MMsINC code: MMs01179557

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2c(cc1C(=O)N(Cc1cccnc1)Cc1n(nc(c1)C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.911 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.15239	SlogP: 5.07282	Reactive groups: 0

Topological Properties
Globularity: 0.108339	Sterimol/B1: 2.2719	Sterimol/B2: 3.05075	Sterimol/B3: 4.51211
Sterimol/B4: 9.63481	Sterimol/L: 14.9076

Surface and Volume Properties
Accessible surface: 618.284	Positive charged surface: 384.616	Negative charged surface: 228.239	Volume: 360.125
Hydrophobic surface: 544.864	Hydrophilic surface: 73.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.