MMsINC Database Search


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MMsINC code: MMs02068267

Type: Neutral
Formula: C₁₃H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(NCCCOC)CCNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H19FN2O4S/c1-20-9-2-7-16-21(18,19)10-8-15-13(17)11-3-5-12(14)6-4-11/h3-6,16H,2,7-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7364 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -1.97886	SlogP: 0.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0244778	Sterimol/B1: 2.57379	Sterimol/B2: 2.68851	Sterimol/B3: 3.43334
Sterimol/B4: 7.53102	Sterimol/L: 19.2192

Surface and Volume Properties
Accessible surface: 580.288	Positive charged surface: 369.302	Negative charged surface: 210.986	Volume: 283.125
Hydrophobic surface: 442.34	Hydrophilic surface: 137.948

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

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Ions/Tautomers related molecules: no related molecules available.