MMsINC Database Search


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MMsINC code: MMs02098118

Type: Neutral
Formula: C₁₅H₂₀F₃NO₄S

SMILES:

S(=O)(=O)(C(C)(C)C)CC(O)(C(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C15H20F3NO4S/c1-13(2,3)24(22,23)9-14(4,21)12(20)19-11-7-5-6-10(8-11)15(16,17)18/h5-8,21H,9H2,1-4H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0037 kcal/mol

Physical Properties
Molecular Weight: 367.388 g/mol	logS: -3.86099	SlogP: 2.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0945067	Sterimol/B1: 2.09585	Sterimol/B2: 3.97389	Sterimol/B3: 4.30944
Sterimol/B4: 6.13559	Sterimol/L: 17.0824

Surface and Volume Properties
Accessible surface: 567.364	Positive charged surface: 272.496	Negative charged surface: 294.868	Volume: 306.75
Hydrophobic surface: 297.038	Hydrophilic surface: 270.326

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.