MMsINC Database Search


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MMsINC code: MMs00576953

Type: Neutral
Formula: C₁₂H₁₆FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(OC)c(OC)cc1F

InChI:

InChI=1/C12H16FNO5S/c1-17-10-7-9(13)12(8-11(10)18-2)20(15,16)14-3-5-19-6-4-14/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0385 kcal/mol

Physical Properties
Molecular Weight: 305.326 g/mol	logS: -1.98566	SlogP: 0.8638	Reactive groups: 0

Topological Properties
Globularity: 0.082845	Sterimol/B1: 1.98002	Sterimol/B2: 2.72158	Sterimol/B3: 4.95826
Sterimol/B4: 7.54175	Sterimol/L: 13.4855

Surface and Volume Properties
Accessible surface: 494.168	Positive charged surface: 373.766	Negative charged surface: 120.402	Volume: 254.5
Hydrophobic surface: 409.502	Hydrophilic surface: 84.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.