MMsINC Database Search


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

MMsINC code: MMs03260400

Type: Neutral
Formula: C₅H₇ClFNO₂S

SMILES:

Cl\C(\SCC(N)C(O)=O)=C\F

InChI:

InChI=1/C5H7ClFNO2S/c6-4(1-7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1088 kcal/mol

Physical Properties
Molecular Weight: 199.633 g/mol	logS: -1.75267	SlogP: 1.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0695541	Sterimol/B1: 2.9259	Sterimol/B2: 2.99687	Sterimol/B3: 3.50295
Sterimol/B4: 4.05006	Sterimol/L: 11.5177

Surface and Volume Properties
Accessible surface: 362.019	Positive charged surface: 153.738	Negative charged surface: 208.281	Volume: 153.625
Hydrophobic surface: 178.253	Hydrophilic surface: 183.766

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.