MMsINC Database Search


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MMsINC code: MMs01048786

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H24FN3O2S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)29-15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5718 kcal/mol

Physical Properties
Molecular Weight: 413.517 g/mol	logS: -5.6026	SlogP: 4.646	Reactive groups: 0

Topological Properties
Globularity: 0.045944	Sterimol/B1: 2.28073	Sterimol/B2: 2.45298	Sterimol/B3: 5.78122
Sterimol/B4: 10.7541	Sterimol/L: 20.0692

Surface and Volume Properties
Accessible surface: 712.158	Positive charged surface: 415.462	Negative charged surface: 290.985	Volume: 392
Hydrophobic surface: 563.613	Hydrophilic surface: 148.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.