MMsINC Database Search


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

MMsINC code: MMs02763707

Type: Neutral
Formula: C₁₄H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCCN1CCOCC1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C14H21FN2O4S/c1-2-21-14-11-12(3-4-13(14)15)22(18,19)16-5-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0094 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -2.0848	SlogP: 0.8349	Reactive groups: 0

Topological Properties
Globularity: 0.100131	Sterimol/B1: 2.39485	Sterimol/B2: 3.06276	Sterimol/B3: 5.73584
Sterimol/B4: 6.72156	Sterimol/L: 16.6157

Surface and Volume Properties
Accessible surface: 574.866	Positive charged surface: 398.268	Negative charged surface: 176.599	Volume: 294.5
Hydrophobic surface: 446.586	Hydrophilic surface: 128.28

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

MMs02763708
PUBCHEM-ZINC01068971