MMsINC Database Search


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

MMsINC code: MMs01358044

Type: Neutral
Formula: C₁₄H₁₆F₂N₄OS

SMILES:

S=C(Nc1ccc(OC(F)F)cc1)NCCCn1ccnc1

InChI:

InChI=1/C14H16F2N4OS/c15-13(16)21-12-4-2-11(3-5-12)19-14(22)18-6-1-8-20-9-7-17-10-20/h2-5,7,9-10,13H,1,6,8H2,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6545 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -3.27342	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.025099	Sterimol/B1: 2.47695	Sterimol/B2: 3.15104	Sterimol/B3: 3.33655
Sterimol/B4: 5.40176	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 568.279	Positive charged surface: 356.219	Negative charged surface: 212.06	Volume: 285.75
Hydrophobic surface: 353.253	Hydrophilic surface: 215.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.