MMsINC Database Search


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

MMsINC code: MMs02272904

Type: Neutral
Formula: C₆H₁₂FNO₂S

SMILES:

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

InChI:

InChI=1/C6H12FNO2S/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,8H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.248 kcal/mol

Physical Properties
Molecular Weight: 181.231 g/mol	logS: -0.79508	SlogP: 0.4911	Reactive groups: 1

Topological Properties
Globularity: 0.0592163	Sterimol/B1: 2.57464	Sterimol/B2: 2.879	Sterimol/B3: 3.22779
Sterimol/B4: 4.13203	Sterimol/L: 13.0414

Surface and Volume Properties
Accessible surface: 379.64	Positive charged surface: 244.604	Negative charged surface: 135.036	Volume: 161.5
Hydrophobic surface: 167.249	Hydrophilic surface: 212.391

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.