MMsINC Database Search


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

MMsINC code: MMs01158518

Type: Neutral
Formula: C₂₀H₂₇FN₄OS

SMILES:

s1nc(nc1N1CCN(CC1)C(=O)CCCCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C20H27FN4OS/c1-2-3-4-5-6-19(26)24-11-13-25(14-12-24)20-22-18(23-27-20)15-16-7-9-17(21)10-8-16/h7-10H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.514 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.66566	SlogP: 3.88697	Reactive groups: 0

Topological Properties
Globularity: 0.0367808	Sterimol/B1: 3.27794	Sterimol/B2: 4.12696	Sterimol/B3: 4.40224
Sterimol/B4: 7.63724	Sterimol/L: 19.6917

Surface and Volume Properties
Accessible surface: 697.927	Positive charged surface: 514.974	Negative charged surface: 182.953	Volume: 375.375
Hydrophobic surface: 596.301	Hydrophilic surface: 101.626

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.