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MMsINC code: MMs02053732

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCN(CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H24FN3O2S/c1-3-25-10-12-26(13-11-25)22-19-14-17(23)6-9-20(19)24-15-21(22)29(27,28)18-7-4-16(2)5-8-18/h4-9,14-15H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.828 kcal/mol

Physical Properties
Molecular Weight: 413.517 g/mol	logS: -5.00822	SlogP: 3.65702	Reactive groups: 0

Topological Properties
Globularity: 0.228306	Sterimol/B1: 2.28912	Sterimol/B2: 3.23693	Sterimol/B3: 5.50901
Sterimol/B4: 10.3408	Sterimol/L: 14.6645

Surface and Volume Properties
Accessible surface: 610.074	Positive charged surface: 371.904	Negative charged surface: 234.899	Volume: 379.375
Hydrophobic surface: 507.053	Hydrophilic surface: 103.021

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

MMs02053733
IFLAB-ZINC04483226