MMsINC Database Search


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MMsINC code: MMs02140659

Type: Neutral
Formula: C₁₇H₂₀FN₃O₂S

SMILES:

S(=O)(=O)(CCN1CCN(CC1)c1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C17H20FN3O2S/c18-15-4-6-16(7-5-15)24(22,23)14-13-20-9-11-21(12-10-20)17-3-1-2-8-19-17/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.908 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -2.64215	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0605907	Sterimol/B1: 2.39714	Sterimol/B2: 3.66099	Sterimol/B3: 4.28685
Sterimol/B4: 6.3998	Sterimol/L: 18.2132

Surface and Volume Properties
Accessible surface: 592.15	Positive charged surface: 374.819	Negative charged surface: 217.331	Volume: 316.625
Hydrophobic surface: 512.853	Hydrophilic surface: 79.297

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02140660
MAYBRIDGE-ZINC00146222