MMsINC Database Search


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

MMsINC code: MMs01382713

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC(F)(F)F)\C=C\c1ccccc1

InChI:

InChI=1/C19H19F3N2O3S/c20-19(21,22)15-23-18(25)14-24(13-17-9-5-2-6-10-17)28(26,27)12-11-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,23,25)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0203 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -4.53851	SlogP: 3.8541	Reactive groups: 0

Topological Properties
Globularity: 0.116721	Sterimol/B1: 2.097	Sterimol/B2: 2.92124	Sterimol/B3: 6.26834
Sterimol/B4: 9.45615	Sterimol/L: 17.3624

Surface and Volume Properties
Accessible surface: 636.356	Positive charged surface: 294.149	Negative charged surface: 342.207	Volume: 355
Hydrophobic surface: 430.163	Hydrophilic surface: 206.193

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.