MMsINC Database Search


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

MMsINC code: MMs00940275

Type: Neutral
Formula: C₁₃H₁₆FNO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(C(O)=O)c(F)cc1

InChI:

InChI=1/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)10-4-5-12(14)11(7-10)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3143 kcal/mol

Physical Properties
Molecular Weight: 301.338 g/mol	logS: -2.51874	SlogP: 1.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0839506	Sterimol/B1: 2.56689	Sterimol/B2: 3.44103	Sterimol/B3: 4.69473
Sterimol/B4: 5.86357	Sterimol/L: 14.2744

Surface and Volume Properties
Accessible surface: 487.14	Positive charged surface: 290.955	Negative charged surface: 196.185	Volume: 255.625
Hydrophobic surface: 318.913	Hydrophilic surface: 168.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00940276
CHEMDIV-ZINC04660880