MMsINC Database Search


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

MMsINC code: MMs00145371

Type: Neutral
Formula: C₁₈H₁₆F₃N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nnc(n1CC)-c1cccnc1

InChI:

InChI=1/C18H16F3N5OS/c1-2-26-16(12-5-4-8-22-10-12)24-25-17(26)28-11-15(27)23-14-7-3-6-13(9-14)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.422 kcal/mol

Physical Properties
Molecular Weight: 407.42 g/mol	logS: -6.30824	SlogP: 4.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0118282	Sterimol/B1: 2.43872	Sterimol/B2: 2.45518	Sterimol/B3: 3.5247
Sterimol/B4: 7.00585	Sterimol/L: 21.4882

Surface and Volume Properties
Accessible surface: 644.295	Positive charged surface: 340.772	Negative charged surface: 303.523	Volume: 343.75
Hydrophobic surface: 395.844	Hydrophilic surface: 248.451

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.