MMsINC Database Search


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MMsINC code: MMs01015455

Type: Neutral
Formula: C₂₂H₂₅FN₄OS

SMILES:

S(Cc1ccccc1F)c1nc2c(n1CC(=O)N(C)C1CCCCC1)cncc2

InChI:

InChI=1/C22H25FN4OS/c1-26(17-8-3-2-4-9-17)21(28)14-27-20-13-24-12-11-19(20)25-22(27)29-15-16-7-5-6-10-18(16)23/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3428 kcal/mol

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

Topological Properties
Globularity: 0.0958584	Sterimol/B1: 1.99614	Sterimol/B2: 5.75738	Sterimol/B3: 6.13697
Sterimol/B4: 8.47116	Sterimol/L: 16.4117

Surface and Volume Properties
Accessible surface: 703.397	Positive charged surface: 477.351	Negative charged surface: 226.046	Volume: 392.625
Hydrophobic surface: 620.323	Hydrophilic surface: 83.074

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.