MMsINC Database Search


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

MMsINC code: MMs00440626

Type: Neutral
Formula: C₂₀H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(NC(=O)c2ccccc2F)c(OCC)cc1

InChI:

InChI=1/C20H19FN2O5S/c1-2-27-19-10-9-15(29(25,26)22-13-14-6-5-11-28-14)12-18(19)23-20(24)16-7-3-4-8-17(16)21/h3-12,22H,2,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5877 kcal/mol

Physical Properties
Molecular Weight: 418.445 g/mol	logS: -5.38489	SlogP: 3.8146	Reactive groups: 0

Topological Properties
Globularity: 0.125421	Sterimol/B1: 2.56935	Sterimol/B2: 3.27756	Sterimol/B3: 6.04724
Sterimol/B4: 10.9245	Sterimol/L: 16.7418

Surface and Volume Properties
Accessible surface: 683.35	Positive charged surface: 361.323	Negative charged surface: 322.027	Volume: 364.25
Hydrophobic surface: 526.958	Hydrophilic surface: 156.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.