MMsINC Database Search


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MMsINC code: MMs02182802

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1CCc1ncccc1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C20H16FN3O2S/c21-15-8-11-17(12-9-15)27(25,26)24-19-7-2-1-6-18(19)23-20(24)13-10-16-5-3-4-14-22-16/h1-9,11-12,14H,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.387 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -4.63152	SlogP: 3.59254	Reactive groups: 0

Topological Properties
Globularity: 0.0713437	Sterimol/B1: 2.22866	Sterimol/B2: 2.79416	Sterimol/B3: 4.81609
Sterimol/B4: 10.2805	Sterimol/L: 15.3921

Surface and Volume Properties
Accessible surface: 600.943	Positive charged surface: 312.529	Negative charged surface: 288.414	Volume: 335.875
Hydrophobic surface: 534.665	Hydrophilic surface: 66.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.