MMsINC Database Search


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MMsINC code: MMs01015408

Type: Neutral
Formula: C₂₂H₂₅FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)N(C)C1CCCCC1)cncc2

InChI:

InChI=1/C22H25FN4OS/c1-26(18-5-3-2-4-6-18)21(28)14-27-20-13-24-12-11-19(20)25-22(27)29-15-16-7-9-17(23)10-8-16/h7-13,18H,2-6,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9165 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.66419	SlogP: 5.1866	Reactive groups: 0

Topological Properties
Globularity: 0.0949794	Sterimol/B1: 1.99743	Sterimol/B2: 5.75057	Sterimol/B3: 6.31876
Sterimol/B4: 8.50262	Sterimol/L: 16.4278

Surface and Volume Properties
Accessible surface: 704.493	Positive charged surface: 476.664	Negative charged surface: 227.83	Volume: 391.5
Hydrophobic surface: 620.852	Hydrophilic surface: 83.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.