MMsINC Database Search


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

MMsINC code: MMs00439653

Type: Neutral
Formula: C₁₇H₂₀F₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C17H20F3N3O2S/c1-3-11(2)21-15(24)7-5-9-26-16-22-12(13-6-4-8-25-13)10-14(23-16)17(18,19)20/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,21,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6688 kcal/mol

Physical Properties
Molecular Weight: 387.426 g/mol	logS: -6.19543	SlogP: 4.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0286541	Sterimol/B1: 2.14954	Sterimol/B2: 4.70084	Sterimol/B3: 5.2132
Sterimol/B4: 5.46079	Sterimol/L: 20.8802

Surface and Volume Properties
Accessible surface: 666.886	Positive charged surface: 353.426	Negative charged surface: 313.46	Volume: 341
Hydrophobic surface: 413.193	Hydrophilic surface: 253.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.