MMsINC Database Search


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

MMsINC code: MMs00979539

Type: Ionized
Formula: C₂₀H₂₄FN₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)NCCC[NH+]1CCCC1)-c1ccccc1F)C

InChI:

InChI=1/C20H23FN4OS/c1-24-20-15(18(23-24)14-7-2-3-8-16(14)21)13-17(27-20)19(26)22-9-6-12-25-10-4-5-11-25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7596 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.59672	SlogP: 2.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0236195	Sterimol/B1: 1.969	Sterimol/B2: 3.24612	Sterimol/B3: 3.47663
Sterimol/B4: 8.59673	Sterimol/L: 21.3375

Surface and Volume Properties
Accessible surface: 680.564	Positive charged surface: 463.589	Negative charged surface: 212.498	Volume: 366.25
Hydrophobic surface: 593.26	Hydrophilic surface: 87.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00979538
CHEMDIV-ZINC05022602