MMsINC Database Search


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MMsINC code: MMs00211294

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂S₂

SMILES:

s1nc(c2ncnc(SCC(=O)c3ccc(OC)cc3)c12)-c1ccc(F)cc1

InChI:

InChI=1/C20H14FN3O2S2/c1-26-15-8-4-12(5-9-15)16(25)10-27-20-19-18(22-11-23-20)17(24-28-19)13-2-6-14(21)7-3-13/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1513 kcal/mol

Physical Properties
Molecular Weight: 411.481 g/mol	logS: -6.97712	SlogP: 4.876	Reactive groups: 0

Topological Properties
Globularity: 0.00756451	Sterimol/B1: 2.08909	Sterimol/B2: 2.51891	Sterimol/B3: 2.9645
Sterimol/B4: 7.28661	Sterimol/L: 21.314

Surface and Volume Properties
Accessible surface: 654.736	Positive charged surface: 405.576	Negative charged surface: 249.16	Volume: 353.25
Hydrophobic surface: 506.043	Hydrophilic surface: 148.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.