MMsINC Database Search


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MMsINC code: MMs00561921

Type: Neutral
Formula: C₁₃H₁₆FNO₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(ccc1F)C(O)=O

InChI:

InChI=1/C13H16FNO4S/c14-11-7-6-9(13(16)17)8-12(11)20(18,19)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.868136 kcal/mol

Physical Properties
Molecular Weight: 301.338 g/mol	logS: -2.95838	SlogP: 2.1349	Reactive groups: 0

Topological Properties
Globularity: 0.197283	Sterimol/B1: 3.10428	Sterimol/B2: 4.585	Sterimol/B3: 4.71369
Sterimol/B4: 5.48724	Sterimol/L: 12.898

Surface and Volume Properties
Accessible surface: 488.236	Positive charged surface: 283.864	Negative charged surface: 204.372	Volume: 256.75
Hydrophobic surface: 316.9	Hydrophilic surface: 171.336

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00561922
CHEMBLOCK-ZINC04615072