MMsINC Database Search


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MMsINC code: MMs01511815

Type: Neutral
Formula: C₂₃H₂₀FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C23H20FNO6S/c24-21-11-6-17(16-22(21)32(27,28)25-12-14-29-15-13-25)23(26)31-20-9-7-19(8-10-20)30-18-4-2-1-3-5-18/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.076 kcal/mol

Physical Properties
Molecular Weight: 457.478 g/mol	logS: -5.78167	SlogP: 3.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0314967	Sterimol/B1: 2.53178	Sterimol/B2: 3.89125	Sterimol/B3: 3.91987
Sterimol/B4: 8.44663	Sterimol/L: 21.1161

Surface and Volume Properties
Accessible surface: 709.841	Positive charged surface: 415.615	Negative charged surface: 294.225	Volume: 396.625
Hydrophobic surface: 614.404	Hydrophilic surface: 95.437

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.