MMsINC Database Search


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

MMsINC code: MMs01916082

Type: Tautomer
Formula: C₁₅H₂₀FN₃S

SMILES:

S=C1NCN(CN1c1ccc(F)cc1)C1CCCCC1

InChI:

InChI=1/C15H20FN3S/c16-12-6-8-14(9-7-12)19-11-18(10-17-15(19)20)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3464 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -3.99963	SlogP: 3.0699	Reactive groups: 0

Topological Properties
Globularity: 0.117265	Sterimol/B1: 2.4701	Sterimol/B2: 3.44035	Sterimol/B3: 4.99914
Sterimol/B4: 5.64349	Sterimol/L: 15.2621

Surface and Volume Properties
Accessible surface: 513.367	Positive charged surface: 327.999	Negative charged surface: 185.368	Volume: 278.125
Hydrophobic surface: 413.796	Hydrophilic surface: 99.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01916081
IBS-ZINC05031145