MMsINC Database Search


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

MMsINC code: MMs01135141

Type: Neutral
Formula: C₂₀H₂₉FN₄OS

SMILES:

s1nc(nc1N(C(CC)C)CCC(=O)NCC(C)C)Cc1ccc(F)cc1

InChI:

InChI=1/C20H29FN4OS/c1-5-15(4)25(11-10-19(26)22-13-14(2)3)20-23-18(24-27-20)12-16-6-8-17(21)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5142 kcal/mol

Physical Properties
Molecular Weight: 392.543 g/mol	logS: -4.82166	SlogP: 4.03517	Reactive groups: 0

Topological Properties
Globularity: 0.109766	Sterimol/B1: 2.2707	Sterimol/B2: 2.89342	Sterimol/B3: 5.4751
Sterimol/B4: 12.067	Sterimol/L: 15.3466

Surface and Volume Properties
Accessible surface: 689.9	Positive charged surface: 466.348	Negative charged surface: 223.551	Volume: 389.375
Hydrophobic surface: 543.389	Hydrophilic surface: 146.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.