MMsINC Database Search


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

MMsINC code: MMs01382097

Type: Neutral
Formula: C₂₀H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N(CCOc2ccccc2)C)c(F)cc1

InChI:

InChI=1/C20H23FN2O5S/c1-22(9-14-28-16-5-3-2-4-6-16)20(24)18-15-17(7-8-19(18)21)29(25,26)23-10-12-27-13-11-23/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.195 kcal/mol

Physical Properties
Molecular Weight: 422.477 g/mol	logS: -3.76976	SlogP: 1.9976	Reactive groups: 0

Topological Properties
Globularity: 0.0417477	Sterimol/B1: 2.916	Sterimol/B2: 3.11072	Sterimol/B3: 4.73258
Sterimol/B4: 7.0302	Sterimol/L: 19.5315

Surface and Volume Properties
Accessible surface: 654.952	Positive charged surface: 439.824	Negative charged surface: 215.128	Volume: 375.5
Hydrophobic surface: 567.156	Hydrophilic surface: 87.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.