MMsINC Database Search


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MMsINC code: MMs01333720

Type: Neutral
Formula: C₂₀H₂₂FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCC1C)C)-c1ccc(F)cc1

InChI:

InChI=1/C20H22FN3OS/c1-12-5-3-4-6-17(12)22-19(25)18-11-16-13(2)23-24(20(16)26-18)15-9-7-14(21)8-10-15/h7-12,17H,3-6H2,1-2H3,(H,22,25)/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2497 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -6.38405	SlogP: 4.84302	Reactive groups: 0

Topological Properties
Globularity: 0.0885348	Sterimol/B1: 2.04788	Sterimol/B2: 4.27197	Sterimol/B3: 4.62553
Sterimol/B4: 10.1609	Sterimol/L: 15.6011

Surface and Volume Properties
Accessible surface: 621.195	Positive charged surface: 352.484	Negative charged surface: 263.034	Volume: 348.875
Hydrophobic surface: 562.365	Hydrophilic surface: 58.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.