MMsINC Database Search


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

MMsINC code: MMs01520348

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C19H21FN2O4S/c1-13-3-4-14(2)17(11-13)21-19(23)15-5-6-16(20)18(12-15)27(24,25)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0588 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.48928	SlogP: 2.71574	Reactive groups: 0

Topological Properties
Globularity: 0.0536108	Sterimol/B1: 2.20772	Sterimol/B2: 3.5553	Sterimol/B3: 4.8221
Sterimol/B4: 7.95822	Sterimol/L: 18.0807

Surface and Volume Properties
Accessible surface: 623.166	Positive charged surface: 385.914	Negative charged surface: 237.252	Volume: 346.125
Hydrophobic surface: 527.72	Hydrophilic surface: 95.446

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.