MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02296172

Type: Neutral
Formula: C₅H₈F₃NO₂S

SMILES:

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

InChI:

InChI=1/C5H8F3NO2S/c6-5(7,8)2-12-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.035 kcal/mol

Physical Properties
Molecular Weight: 203.184 g/mol	logS: -1.35261	SlogP: 1.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0773885	Sterimol/B1: 2.73068	Sterimol/B2: 2.85595	Sterimol/B3: 3.16311
Sterimol/B4: 4.14166	Sterimol/L: 11.7441

Surface and Volume Properties
Accessible surface: 362.039	Positive charged surface: 175.646	Negative charged surface: 186.393	Volume: 150.625
Hydrophobic surface: 87.2612	Hydrophilic surface: 274.7778

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.