MMsINC Database Search


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MMsINC code: MMs01523458

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H21FN2O5S/c1-26-17-5-3-2-4-15(17)13-21-19(23)14-6-7-16(20)18(12-14)28(24,25)22-8-10-27-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7731 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -3.84931	SlogP: 2.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0706627	Sterimol/B1: 2.27765	Sterimol/B2: 4.01299	Sterimol/B3: 4.59685
Sterimol/B4: 7.36695	Sterimol/L: 18.573

Surface and Volume Properties
Accessible surface: 654.705	Positive charged surface: 430.416	Negative charged surface: 224.288	Volume: 356.5
Hydrophobic surface: 539.523	Hydrophilic surface: 115.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.