MMsINC Database Search


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MMsINC code: MMs00236753

Type: Neutral
Formula: C₂₀H₁₄FN₃OS

SMILES:

S(CC(=O)c1ccc(F)cc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3OS/c21-15-8-5-13(6-9-15)18(25)12-26-19-10-7-14(11-22-19)20-23-16-3-1-2-4-17(16)24-20/h1-11H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8269 kcal/mol

Physical Properties
Molecular Weight: 363.416 g/mol	logS: -6.95899	SlogP: 4.739	Reactive groups: 0

Topological Properties
Globularity: 0.0014018	Sterimol/B1: 2.37302	Sterimol/B2: 2.37707	Sterimol/B3: 2.86644
Sterimol/B4: 7.24513	Sterimol/L: 20.6956

Surface and Volume Properties
Accessible surface: 625.775	Positive charged surface: 328.438	Negative charged surface: 297.337	Volume: 328.625
Hydrophobic surface: 512.529	Hydrophilic surface: 113.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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.