MMsINC Database Search


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

MMsINC code: MMs00906381

Type: Neutral
Formula: C₂₃H₂₂FNO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)c1ccc(cc1)CC(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25(16-19-5-3-4-6-22(19)24)20-11-9-18(10-12-20)15-23(26)29-2/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2858 kcal/mol

Physical Properties
Molecular Weight: 427.496 g/mol	logS: -6.1023	SlogP: 4.51149	Reactive groups: 1

Topological Properties
Globularity: 0.0897137	Sterimol/B1: 2.71217	Sterimol/B2: 3.0166	Sterimol/B3: 5.16972
Sterimol/B4: 9.34813	Sterimol/L: 17.7954

Surface and Volume Properties
Accessible surface: 674.553	Positive charged surface: 422.807	Negative charged surface: 251.746	Volume: 391.75
Hydrophobic surface: 596.385	Hydrophilic surface: 78.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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.