MMsINC Database Search


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MMsINC code: MMs00426686

Type: Neutral
Formula: C₁₃H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)(C)C)c1ccccc1F)C

InChI:

InChI=1/C13H19FN2O3S/c1-13(2,3)15-12(17)9-16(20(4,18)19)11-8-6-5-7-10(11)14/h5-8H,9H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4731 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -2.74762	SlogP: 1.5064	Reactive groups: 0

Topological Properties
Globularity: 0.191035	Sterimol/B1: 3.02961	Sterimol/B2: 4.49133	Sterimol/B3: 4.51224
Sterimol/B4: 5.10326	Sterimol/L: 13.1048

Surface and Volume Properties
Accessible surface: 499.127	Positive charged surface: 291.047	Negative charged surface: 208.08	Volume: 272.375
Hydrophobic surface: 362.766	Hydrophilic surface: 136.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.