MMsINC Database Search


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

MMsINC code: MMs00204173

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1F)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C23H23FN2O4S/c1-3-30-19-12-14-20(15-13-19)31(28,29)26(18-10-8-17(2)9-11-18)16-23(27)25-22-7-5-4-6-21(22)24/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.317 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -6.26522	SlogP: 4.36682	Reactive groups: 0

Topological Properties
Globularity: 0.0643956	Sterimol/B1: 3.06879	Sterimol/B2: 4.31614	Sterimol/B3: 5.17876
Sterimol/B4: 9.74638	Sterimol/L: 19.5768

Surface and Volume Properties
Accessible surface: 726.197	Positive charged surface: 417.122	Negative charged surface: 309.074	Volume: 404
Hydrophobic surface: 616.028	Hydrophilic surface: 110.169

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.