MMsINC Database Search


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

MMsINC code: MMs00356610

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O₂S

SMILES:

S(CCC(=O)NCc1ccncc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C18H15F3N4O2S/c19-18(20,21)15-10-13(14-2-1-8-27-14)24-17(25-15)28-9-5-16(26)23-11-12-3-6-22-7-4-12/h1-4,6-8,10H,5,9,11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3987 kcal/mol

Physical Properties
Molecular Weight: 408.404 g/mol	logS: -5.64723	SlogP: 4.5269	Reactive groups: 0

Topological Properties
Globularity: 0.0230817	Sterimol/B1: 2.4096	Sterimol/B2: 3.62137	Sterimol/B3: 3.624
Sterimol/B4: 7.60793	Sterimol/L: 21.5483

Surface and Volume Properties
Accessible surface: 669.192	Positive charged surface: 358.503	Negative charged surface: 310.689	Volume: 343.25
Hydrophobic surface: 430.298	Hydrophilic surface: 238.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.