MMsINC Database Search


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MMsINC code: MMs00244098

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1ncc(n1-c1ccc(cc1)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H22FN3O2S/c1-16-2-8-19(9-3-16)26-20(17-4-6-18(23)7-5-17)14-24-22(26)29-15-21(27)25-10-12-28-13-11-25/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.384 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -6.85225	SlogP: 3.93772	Reactive groups: 0

Topological Properties
Globularity: 0.0347983	Sterimol/B1: 2.27183	Sterimol/B2: 3.40441	Sterimol/B3: 3.41841
Sterimol/B4: 10.6148	Sterimol/L: 18.5056

Surface and Volume Properties
Accessible surface: 675.906	Positive charged surface: 447.204	Negative charged surface: 228.703	Volume: 382
Hydrophobic surface: 587.858	Hydrophilic surface: 88.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.