MMsINC Database Search


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MMsINC code: MMs00193467

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C20H19FN2O4S/c1-15-4-8-17(9-5-15)23(14-20(24)22-13-18-3-2-12-27-18)28(25,26)19-10-6-16(21)7-11-19/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2497 kcal/mol

Physical Properties
Molecular Weight: 402.446 g/mol	logS: -5.58324	SlogP: 3.50522	Reactive groups: 0

Topological Properties
Globularity: 0.0928879	Sterimol/B1: 2.21812	Sterimol/B2: 3.2193	Sterimol/B3: 4.75513
Sterimol/B4: 11.6486	Sterimol/L: 16.4239

Surface and Volume Properties
Accessible surface: 660.539	Positive charged surface: 345.974	Negative charged surface: 314.565	Volume: 357.125
Hydrophobic surface: 555.178	Hydrophilic surface: 105.361

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.