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MMsINC code: MMs02741757

Type: Neutral
Formula: C₂₀H₁₆FN₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1ccc(F)cc1)-c1cccnc1

InChI:

InChI=1/C20H16FN5O2S/c21-15-5-7-16(8-6-15)26-19(14-3-1-9-22-11-14)24-25-20(26)29-13-18(27)23-12-17-4-2-10-28-17/h1-11H,12-13H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.633 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.73893	SlogP: 3.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0303213	Sterimol/B1: 2.97869	Sterimol/B2: 4.05394	Sterimol/B3: 4.15233
Sterimol/B4: 7.28223	Sterimol/L: 20.0894

Surface and Volume Properties
Accessible surface: 667.312	Positive charged surface: 375.391	Negative charged surface: 291.921	Volume: 363.25
Hydrophobic surface: 518.388	Hydrophilic surface: 148.924

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.