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MMsINC code: MMs00387511

Type: Neutral
Formula: C₂₀H₂₄FN₅O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1nnc(n1CCCN(C)C)-c1ccoc1C

InChI:

InChI=1/C20H24FN5O2S/c1-14-17(9-12-28-14)19-23-24-20(26(19)11-4-10-25(2)3)29-13-18(27)22-16-7-5-15(21)6-8-16/h5-9,12H,4,10-11,13H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9106 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -6.4893	SlogP: 3.93452	Reactive groups: 0

Topological Properties
Globularity: 0.0511971	Sterimol/B1: 2.20153	Sterimol/B2: 2.29412	Sterimol/B3: 5.8704
Sterimol/B4: 10.3296	Sterimol/L: 19.3126

Surface and Volume Properties
Accessible surface: 715.608	Positive charged surface: 447.337	Negative charged surface: 268.271	Volume: 388.625
Hydrophobic surface: 593.7	Hydrophilic surface: 121.908

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

MMs00387512
ASINEX-ZINC04860812