MMsINC Database Search


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

MMsINC code: MMs00212884

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₃S

SMILES:

S(CC(=O)NCCc1ccccc1OC)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C20H18F3N3O3S/c1-28-15-6-3-2-5-13(15)8-9-24-18(27)12-30-19-25-14(16-7-4-10-29-16)11-17(26-19)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7263 kcal/mol

Physical Properties
Molecular Weight: 437.442 g/mol	logS: -7.1353	SlogP: 4.52647	Reactive groups: 0

Topological Properties
Globularity: 0.0485578	Sterimol/B1: 2.40366	Sterimol/B2: 4.0625	Sterimol/B3: 6.29033
Sterimol/B4: 7.22723	Sterimol/L: 22.2575

Surface and Volume Properties
Accessible surface: 725.556	Positive charged surface: 382.502	Negative charged surface: 343.055	Volume: 375.5
Hydrophobic surface: 494.766	Hydrophilic surface: 230.79

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.