MMsINC Database Search


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MMsINC code: MMs01455784

Type: Neutral
Formula: C₂₀H₂₂FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCc2ccccc2OCC)=O)c(F)cc1

InChI:

InChI=1/C20H22FNO6S/c1-2-27-19-6-4-3-5-15(19)14-28-20(23)17-13-16(7-8-18(17)21)29(24,25)22-9-11-26-12-10-22/h3-8,13H,2,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6007 kcal/mol

Physical Properties
Molecular Weight: 423.461 g/mol	logS: -4.41212	SlogP: 2.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0373133	Sterimol/B1: 2.4469	Sterimol/B2: 4.72739	Sterimol/B3: 5.40051
Sterimol/B4: 6.41946	Sterimol/L: 19.0301

Surface and Volume Properties
Accessible surface: 676.567	Positive charged surface: 429.157	Negative charged surface: 247.409	Volume: 372
Hydrophobic surface: 547.849	Hydrophilic surface: 128.718

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.