MMsINC Database Search


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

MMsINC code: MMs01158424

Type: Neutral
Formula: C₁₈H₂₃FN₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C18H23FN4OS/c1-2-9-20-17(24)14-7-10-23(11-8-14)18-21-16(22-25-18)12-13-3-5-15(19)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2086 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.19064	SlogP: 3.01057	Reactive groups: 0

Topological Properties
Globularity: 0.0492972	Sterimol/B1: 3.37249	Sterimol/B2: 3.71352	Sterimol/B3: 3.85607
Sterimol/B4: 6.38922	Sterimol/L: 20.1961

Surface and Volume Properties
Accessible surface: 643.464	Positive charged surface: 459.995	Negative charged surface: 183.469	Volume: 341.875
Hydrophobic surface: 537.209	Hydrophilic surface: 106.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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.