MMsINC Database Search


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MMsINC code: MMs01979066

Type: Neutral
Formula: C₁₂H₁₆FNO₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C12H16FNO4S/c1-2-18-12-9-10(3-4-11(12)13)19(15,16)14-5-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6639 kcal/mol

Physical Properties
Molecular Weight: 289.327 g/mol	logS: -2.26249	SlogP: 1.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0729213	Sterimol/B1: 2.7357	Sterimol/B2: 2.77738	Sterimol/B3: 4.20917
Sterimol/B4: 7.45704	Sterimol/L: 13.8511

Surface and Volume Properties
Accessible surface: 485.207	Positive charged surface: 321.605	Negative charged surface: 163.602	Volume: 248.75
Hydrophobic surface: 389.504	Hydrophilic surface: 95.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.