MMsINC Database Search


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MMsINC code: MMs02879679

Type: Neutral
Formula: C₈H₁₂F₃NO₃S

SMILES:

S(CCC(NC(=O)C(F)(F)F)C(OC)=O)C

InChI:

InChI=1/C8H12F3NO3S/c1-15-6(13)5(3-4-16-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3439 kcal/mol

Physical Properties
Molecular Weight: 259.248 g/mol	logS: -2.44792	SlogP: 1.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0776216	Sterimol/B1: 2.48972	Sterimol/B2: 2.91385	Sterimol/B3: 3.25635
Sterimol/B4: 8.4132	Sterimol/L: 12.8744

Surface and Volume Properties
Accessible surface: 457.502	Positive charged surface: 238.058	Negative charged surface: 219.444	Volume: 205.75
Hydrophobic surface: 240.389	Hydrophilic surface: 217.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.