MMsINC Database Search


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MMsINC code: MMs00236624

Type: Neutral
Formula: C₂₀H₁₅FN₄OS

SMILES:

S(CC(=O)Nc1ccccc1F)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15FN4OS/c21-14-7-1-2-8-15(14)23-18(26)12-27-20-13(6-5-11-22-20)19-24-16-9-3-4-10-17(16)25-19/h1-11H,12H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.122 kcal/mol

Physical Properties
Molecular Weight: 378.431 g/mol	logS: -6.85617	SlogP: 4.4948	Reactive groups: 0

Topological Properties
Globularity: 0.0101925	Sterimol/B1: 2.58154	Sterimol/B2: 2.91294	Sterimol/B3: 3.03679
Sterimol/B4: 10.262	Sterimol/L: 17.6759

Surface and Volume Properties
Accessible surface: 631.298	Positive charged surface: 369.839	Negative charged surface: 261.459	Volume: 338.75
Hydrophobic surface: 536.722	Hydrophilic surface: 94.576

Pharmacophoric Properties
Hydrogen bond donors: 3	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.