MMsINC Database Search


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MMsINC code: MMs01570859

Type: Neutral
Formula: C₁₉H₂₀FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(OCc1ccc(F)cc1)=O

InChI:

InChI=1/C19H20FNO6S/c1-25-17-7-4-15(19(22)27-13-14-2-5-16(20)6-3-14)12-18(17)28(23,24)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8583 kcal/mol

Physical Properties
Molecular Weight: 409.434 g/mol	logS: -4.08491	SlogP: 2.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0549661	Sterimol/B1: 2.03699	Sterimol/B2: 4.09459	Sterimol/B3: 4.27599
Sterimol/B4: 8.00212	Sterimol/L: 18.9118

Surface and Volume Properties
Accessible surface: 652.934	Positive charged surface: 413.295	Negative charged surface: 239.638	Volume: 353.25
Hydrophobic surface: 544.24	Hydrophilic surface: 108.694

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.