MMsINC Database Search


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MMsINC code: MMs00236641

Type: Neutral
Formula: C₂₀H₁₅FN₄OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15FN4OS/c21-13-5-3-6-14(11-13)23-18(26)12-27-20-15(7-4-10-22-20)19-24-16-8-1-2-9-17(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)=94.5959 kcal/mol

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

Topological Properties
Globularity: 0.0104315	Sterimol/B1: 2.62417	Sterimol/B2: 2.92549	Sterimol/B3: 3.03252
Sterimol/B4: 10.2723	Sterimol/L: 17.9047

Surface and Volume Properties
Accessible surface: 633.395	Positive charged surface: 368.048	Negative charged surface: 265.348	Volume: 339.375
Hydrophobic surface: 535.747	Hydrophilic surface: 97.648

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.