MMsINC Database Search


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MMsINC code: MMs00985718

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C21H19FN2O4S/c1-14-18(23-21(28-14)16-7-3-4-8-17(16)22)12-29(26,27)13-20(25)24-11-10-15-6-2-5-9-19(15)24/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1059 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -5.8054	SlogP: 3.55959	Reactive groups: 0

Topological Properties
Globularity: 0.0726482	Sterimol/B1: 2.25886	Sterimol/B2: 3.38997	Sterimol/B3: 5.62276
Sterimol/B4: 7.8453	Sterimol/L: 19.8548

Surface and Volume Properties
Accessible surface: 665.413	Positive charged surface: 379.557	Negative charged surface: 285.856	Volume: 362.125
Hydrophobic surface: 567.052	Hydrophilic surface: 98.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.