MMsINC Database Search


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MMsINC code: MMs01488361

Type: Neutral
Formula: C₂₀H₁₉FN₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C20H19FN4OS/c1-24-19(15-8-10-16(21)11-9-15)22-23-20(24)27-13-18(26)25-12-4-6-14-5-2-3-7-17(14)25/h2-3,5,7-11H,4,6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8429 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.75725	SlogP: 4.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0115853	Sterimol/B1: 2.78439	Sterimol/B2: 2.8598	Sterimol/B3: 3.05278
Sterimol/B4: 6.96741	Sterimol/L: 20.5832

Surface and Volume Properties
Accessible surface: 626.288	Positive charged surface: 369.738	Negative charged surface: 256.55	Volume: 349.375
Hydrophobic surface: 532.542	Hydrophilic surface: 93.746

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.