MMsINC Database Search


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MMsINC code: MMs00882161

Type: Neutral
Formula: C₁₃H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C13H17FN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1857 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.37482	SlogP: 0.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0572305	Sterimol/B1: 2.13184	Sterimol/B2: 3.48615	Sterimol/B3: 3.75452
Sterimol/B4: 8.682	Sterimol/L: 15.9052

Surface and Volume Properties
Accessible surface: 545.704	Positive charged surface: 297.126	Negative charged surface: 248.577	Volume: 274.625
Hydrophobic surface: 410.139	Hydrophilic surface: 135.565

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

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Ions/Tautomers related molecules: no related molecules available.