MMsINC Database Search


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MMsINC code: MMs01006021

Type: Neutral
Formula: C₂₀H₁₆F₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C20H16F2N4OS/c21-15-6-5-13(11-16(15)22)24-19(27)8-7-18-25-17-4-1-9-23-20(17)26(18)12-14-3-2-10-28-14/h1-6,9-11H,7-8,12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.507 kcal/mol

Physical Properties
Molecular Weight: 398.437 g/mol	logS: -5.58724	SlogP: 4.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0393149	Sterimol/B1: 2.34816	Sterimol/B2: 3.03757	Sterimol/B3: 3.90951
Sterimol/B4: 9.4016	Sterimol/L: 17.9865

Surface and Volume Properties
Accessible surface: 634.791	Positive charged surface: 351.179	Negative charged surface: 283.611	Volume: 347.5
Hydrophobic surface: 559.054	Hydrophilic surface: 75.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.