MMsINC Database Search


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MMsINC code: MMs00939142

Type: Neutral
Formula: C₂₀H₁₆FN₅O₂S

SMILES:

S(CC(=O)Nc1n[nH]c(c1)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C20H16FN5O2S/c1-12-10-17(25-24-12)23-18(27)11-29-20-22-16-5-3-2-4-15(16)19(28)26(20)14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H2,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8051 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.30926	SlogP: 3.87702	Reactive groups: 0

Topological Properties
Globularity: 0.0313943	Sterimol/B1: 3.62145	Sterimol/B2: 3.62483	Sterimol/B3: 6.94794
Sterimol/B4: 7.16193	Sterimol/L: 18.0963

Surface and Volume Properties
Accessible surface: 664.116	Positive charged surface: 378.886	Negative charged surface: 285.23	Volume: 356.625
Hydrophobic surface: 478.01	Hydrophilic surface: 186.106

Pharmacophoric Properties
Hydrogen bond donors: 3	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.