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MMsINC code: MMs01257970

Type: Neutral
Formula: C₁₉H₂₀FNO₆S

SMILES:

S(=O)(=O)(NCCc1ccc(F)cc1)c1cc(cc(OC)c1OC)\C=C\C(O)=O

InChI:

InChI=1/C19H20FNO6S/c1-26-16-11-14(5-8-18(22)23)12-17(19(16)27-2)28(24,25)21-10-9-13-3-6-15(20)7-4-13/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.511 kcal/mol

Physical Properties
Molecular Weight: 409.434 g/mol	logS: -3.92319	SlogP: 2.46167	Reactive groups: 0

Topological Properties
Globularity: 0.111098	Sterimol/B1: 2.45247	Sterimol/B2: 3.93815	Sterimol/B3: 4.81226
Sterimol/B4: 8.98917	Sterimol/L: 18.2349

Surface and Volume Properties
Accessible surface: 649.196	Positive charged surface: 381.375	Negative charged surface: 267.821	Volume: 352.125
Hydrophobic surface: 467.295	Hydrophilic surface: 181.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01257971
ENAMINE-ZINC02624857