MMsINC Database Search


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MMsINC code: MMs02964954

Type: Neutral
Formula: C₂₂H₁₇FN₄OS

SMILES:

S=C1N=C(NCc2ccc(cc2)C(=O)Nc2ccc(F)cc2)c2c(N1)cccc2

InChI:

InChI=1/C22H17FN4OS/c23-16-9-11-17(12-10-16)25-21(28)15-7-5-14(6-8-15)13-24-20-18-3-1-2-4-19(18)26-22(29)27-20/h1-12H,13H2,(H,25,28)(H2,24,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0623 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -7.3005	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.036372	Sterimol/B1: 2.43744	Sterimol/B2: 3.20572	Sterimol/B3: 4.23132
Sterimol/B4: 8.54758	Sterimol/L: 20.792

Surface and Volume Properties
Accessible surface: 677.832	Positive charged surface: 340.405	Negative charged surface: 337.427	Volume: 368.5
Hydrophobic surface: 511.449	Hydrophilic surface: 166.383

Pharmacophoric Properties
Hydrogen bond donors: 3	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.