MMsINC Database Search


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MMsINC code: MMs03476364

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)=94.5166 kcal/mol

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

Topological Properties
Globularity: 0.115053	Sterimol/B1: 2.34572	Sterimol/B2: 4.16752	Sterimol/B3: 4.17987
Sterimol/B4: 9.14309	Sterimol/L: 16.7413

Surface and Volume Properties
Accessible surface: 638.133	Positive charged surface: 394.78	Negative charged surface: 243.353	Volume: 354.25
Hydrophobic surface: 482.726	Hydrophilic surface: 155.407

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: no related molecules available.