MMsINC Database Search


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

MMsINC code: MMs03855983

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃S

SMILES:

S(CC(N)C(O)=O)CC(=O)N(C(C)C)c1ccc(F)cc1

InChI:

InChI=1/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.192 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -3.10946	SlogP: 1.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0483978	Sterimol/B1: 2.43675	Sterimol/B2: 2.56812	Sterimol/B3: 4.78157
Sterimol/B4: 7.33846	Sterimol/L: 16.568

Surface and Volume Properties
Accessible surface: 548.44	Positive charged surface: 321.584	Negative charged surface: 226.856	Volume: 284
Hydrophobic surface: 315.028	Hydrophilic surface: 233.412

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.