MMsINC Database Search


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MMsINC code: MMs00244104

Type: Neutral
Formula: C₂₀H₂₆FN₃OS

SMILES:

S(CC(=O)N1CCCCC1CC)c1ncc(n1CC)-c1ccc(F)cc1

InChI:

InChI=1/C20H26FN3OS/c1-3-17-7-5-6-12-24(17)19(25)14-26-20-22-13-18(23(20)4-2)15-8-10-16(21)11-9-15/h8-11,13,17H,3-7,12,14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7501 kcal/mol

Physical Properties
Molecular Weight: 375.512 g/mol	logS: -5.87333	SlogP: 4.8587	Reactive groups: 0

Topological Properties
Globularity: 0.0221476	Sterimol/B1: 2.6587	Sterimol/B2: 2.84569	Sterimol/B3: 3.81108
Sterimol/B4: 7.37584	Sterimol/L: 19.0361

Surface and Volume Properties
Accessible surface: 642.583	Positive charged surface: 433.358	Negative charged surface: 209.225	Volume: 360.75
Hydrophobic surface: 537.735	Hydrophilic surface: 104.848

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

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.