MMsINC Database Search


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

MMsINC code: MMs02451926

Type: Neutral
Formula: C₉H₁₁FN₂O₅S

SMILES:

S1C(CO)C(O)C(O)C1N1C=C(F)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1839 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -1.11013	SlogP: -1.3864	Reactive groups: 0

Topological Properties
Globularity: 0.143562	Sterimol/B1: 3.4667	Sterimol/B2: 3.59086	Sterimol/B3: 4.26429
Sterimol/B4: 4.81081	Sterimol/L: 12.4601

Surface and Volume Properties
Accessible surface: 415.596	Positive charged surface: 233.195	Negative charged surface: 182.402	Volume: 208.75
Hydrophobic surface: 144.042	Hydrophilic surface: 271.554

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.