MMsINC Database Search


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MMsINC code: MMs03461300

Type: Neutral
Formula: C₂₂H₁₈FNO₄S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OC)=O)c1NC(=O)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C22H18FNO4S/c1-27-17-10-3-14(4-11-17)5-12-19(25)24-21-20(22(26)28-2)18(13-29-21)15-6-8-16(23)9-7-15/h3-13H,1-2H3,(H,24,25)/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.295 kcal/mol

Physical Properties
Molecular Weight: 411.453 g/mol	logS: -6.97917	SlogP: 5.0013	Reactive groups: 0

Topological Properties
Globularity: 0.028481	Sterimol/B1: 2.52301	Sterimol/B2: 2.74571	Sterimol/B3: 3.78204
Sterimol/B4: 7.89718	Sterimol/L: 18.9956

Surface and Volume Properties
Accessible surface: 667.881	Positive charged surface: 393.371	Negative charged surface: 274.51	Volume: 369.875
Hydrophobic surface: 603.023	Hydrophilic surface: 64.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.