MMsINC Database Search


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

MMsINC code: MMs01062818

Type: Neutral
Formula: C₁₉H₂₇FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC2(OCCO2)CC1)c1cc(C(=O)NCCC(C)C)c(F)cc1

InChI:

InChI=1/C19H27FN2O5S/c1-14(2)5-8-21-18(23)16-13-15(3-4-17(16)20)28(24,25)22-9-6-19(7-10-22)26-11-12-27-19/h3-4,13-14H,5-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0299 kcal/mol

Physical Properties
Molecular Weight: 414.498 g/mol	logS: -4.34143	SlogP: 2.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0731681	Sterimol/B1: 2.79809	Sterimol/B2: 3.6618	Sterimol/B3: 5.66487
Sterimol/B4: 8.64147	Sterimol/L: 16.8265

Surface and Volume Properties
Accessible surface: 672.458	Positive charged surface: 460.411	Negative charged surface: 212.047	Volume: 374.125
Hydrophobic surface: 524.372	Hydrophilic surface: 148.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.