MMsINC Database Search


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MMsINC code: MMs01058669

Type: Neutral
Formula: C₂₂H₂₁FN₄OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C22H21FN4OS/c1-29-22-24-15-17(20(25-22)16-7-3-2-4-8-16)21(28)27-13-11-26(12-14-27)19-10-6-5-9-18(19)23/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.49 kcal/mol

Physical Properties
Molecular Weight: 408.501 g/mol	logS: -6.51177	SlogP: 3.967	Reactive groups: 0

Topological Properties
Globularity: 0.122477	Sterimol/B1: 2.10722	Sterimol/B2: 3.09485	Sterimol/B3: 5.70984
Sterimol/B4: 11.1153	Sterimol/L: 16.1528

Surface and Volume Properties
Accessible surface: 654.338	Positive charged surface: 382.821	Negative charged surface: 269.026	Volume: 378.625
Hydrophobic surface: 548.204	Hydrophilic surface: 106.134

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.