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MMsINC code: MMs00902787

Type: Neutral
Formula: C₁₇H₂₄FN₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCN2CCOCC2)c(F)cc1

InChI:

InChI=1/C17H24FN3O4S/c18-16-4-3-14(26(23,24)21-6-1-2-7-21)13-15(16)17(22)19-5-8-20-9-11-25-12-10-20/h3-4,13H,1-2,5-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8817 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -2.4813	SlogP: 0.6722	Reactive groups: 0

Topological Properties
Globularity: 0.0476782	Sterimol/B1: 3.33792	Sterimol/B2: 3.89666	Sterimol/B3: 3.92133
Sterimol/B4: 7.66431	Sterimol/L: 17.0479

Surface and Volume Properties
Accessible surface: 634.283	Positive charged surface: 455.08	Negative charged surface: 179.203	Volume: 342.125
Hydrophobic surface: 520.822	Hydrophilic surface: 113.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00902788
CHEMDIV-ZINC03020667