MMsINC Database Search


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

MMsINC code: MMs01443410

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H21F3N2O3S/c21-20(22,23)17-8-6-15(7-9-17)10-11-24-19(26)16-4-3-5-18(14-16)29(27,28)25-12-1-2-13-25/h3-9,14H,1-2,10-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8931 kcal/mol

Physical Properties
Molecular Weight: 426.459 g/mol	logS: -4.88287	SlogP: 3.77387	Reactive groups: 0

Topological Properties
Globularity: 0.0421343	Sterimol/B1: 2.27026	Sterimol/B2: 2.58554	Sterimol/B3: 5.509
Sterimol/B4: 7.80423	Sterimol/L: 20.5401

Surface and Volume Properties
Accessible surface: 674.708	Positive charged surface: 347.529	Negative charged surface: 327.179	Volume: 365.5
Hydrophobic surface: 472.84	Hydrophilic surface: 201.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.