MMsINC Database Search


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MMsINC code: MMs01342068

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₂S

SMILES:

S(CCOCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C18H16F2N2O2S/c1-2-24-9-10-25-18-21-15-6-4-3-5-13(15)17(23)22(18)16-8-7-12(19)11-14(16)20/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4338 kcal/mol

Physical Properties
Molecular Weight: 362.4 g/mol	logS: -6.01697	SlogP: 4.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0572967	Sterimol/B1: 3.63446	Sterimol/B2: 3.8587	Sterimol/B3: 6.5283
Sterimol/B4: 7.9395	Sterimol/L: 15.568

Surface and Volume Properties
Accessible surface: 607.063	Positive charged surface: 356.024	Negative charged surface: 251.039	Volume: 318
Hydrophobic surface: 523.072	Hydrophilic surface: 83.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.