MMsINC Database Search


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MMsINC code: MMs01525814

Type: Neutral
Formula: C₂₂H₂₃FN₄OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1nnc(n1-c1ccccc1)-c1ccccc1F

InChI:

InChI=1/C22H23FN4OS/c1-16-11-13-26(14-12-16)20(28)15-29-22-25-24-21(18-9-5-6-10-19(18)23)27(22)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5039 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.64098	SlogP: 4.424	Reactive groups: 0

Topological Properties
Globularity: 0.0437514	Sterimol/B1: 2.47516	Sterimol/B2: 4.23626	Sterimol/B3: 4.57298
Sterimol/B4: 6.96878	Sterimol/L: 19.6098

Surface and Volume Properties
Accessible surface: 681.273	Positive charged surface: 416.007	Negative charged surface: 265.266	Volume: 387.375
Hydrophobic surface: 564.424	Hydrophilic surface: 116.849

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.