MMsINC Database Search


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MMsINC code: MMs02071065

Type: Neutral
Formula: C₂₀H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1)c1cc(F)ccc1

InChI:

InChI=1/C20H19FN4O2S/c21-16-6-4-8-18(14-16)28(26,27)24-17-7-3-5-15(13-17)19-9-10-20(23-22-19)25-11-1-2-12-25/h3-10,13-14,24H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.404 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.26261	SlogP: 3.6837	Reactive groups: 0

Topological Properties
Globularity: 0.0932084	Sterimol/B1: 2.38458	Sterimol/B2: 4.35868	Sterimol/B3: 4.77915
Sterimol/B4: 8.84208	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 634.333	Positive charged surface: 355.524	Negative charged surface: 274.124	Volume: 353.375
Hydrophobic surface: 497.072	Hydrophilic surface: 137.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.