MMsINC Database Search


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

MMsINC code: MMs02329105

Type: Neutral
Formula: C₅H₈F₃NO₂S

SMILES:

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

InChI:

InChI=1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(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)=18.1015 kcal/mol

Physical Properties
Molecular Weight: 203.184 g/mol	logS: -1.61034	SlogP: 1.4613	Reactive groups: 0

Topological Properties
Globularity: 0.0795501	Sterimol/B1: 2.57926	Sterimol/B2: 2.79018	Sterimol/B3: 3.33185
Sterimol/B4: 4.15963	Sterimol/L: 11.8675

Surface and Volume Properties
Accessible surface: 358.232	Positive charged surface: 157.901	Negative charged surface: 200.332	Volume: 150.25
Hydrophobic surface: 69.1145	Hydrophilic surface: 289.1175

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.