MMsINC Database Search


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

MMsINC code: MMs01561333

Type: Neutral
Formula: C₁₉H₂₂FN₃S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)N\N=C(\CC)/c1ccc(F)cc1

InChI:

InChI=1/C19H22FN3S/c1-4-18(15-5-9-16(20)10-6-15)22-23-19(24)21-17-11-7-14(8-12-17)13(2)3/h5-13H,4H2,1-3H3,(H2,21,23,24)/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.933 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.77767	SlogP: 5.0498	Reactive groups: 0

Topological Properties
Globularity: 0.0349664	Sterimol/B1: 2.3035	Sterimol/B2: 2.81732	Sterimol/B3: 4.46908
Sterimol/B4: 7.97675	Sterimol/L: 18.2813

Surface and Volume Properties
Accessible surface: 625.941	Positive charged surface: 347.038	Negative charged surface: 278.903	Volume: 337.625
Hydrophobic surface: 476.501	Hydrophilic surface: 149.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.