MMsINC Database Search


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MMsINC code: MMs02266444

Type: Neutral
Formula: C₅H₉F₂NO₂S

SMILES:

S(CCC(N)C(O)=O)C(F)F

InChI:

InChI=1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0946 kcal/mol

Physical Properties
Molecular Weight: 185.194 g/mol	logS: -0.55526	SlogP: 1.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0796712	Sterimol/B1: 2.60223	Sterimol/B2: 2.78211	Sterimol/B3: 3.34544
Sterimol/B4: 4.15927	Sterimol/L: 11.6134

Surface and Volume Properties
Accessible surface: 351.262	Positive charged surface: 187.512	Negative charged surface: 163.75	Volume: 146.125
Hydrophobic surface: 90.4039	Hydrophilic surface: 260.8581

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