MMsINC Database Search


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MMsINC code: MMs01262891

Type: Neutral
Formula: C₁₈H₂₀F₂N₂O₄S

SMILES:

S(=O)(=O)(NN\C(=C/C)\c1ccc(OC(F)F)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20F2N2O4S/c1-3-17(13-5-7-15(8-6-13)26-18(19)20)21-22-27(23,24)16-11-9-14(10-12-16)25-4-2/h3,5-12,18,21-22H,4H2,1-2H3/b17-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.219 kcal/mol

Physical Properties
Molecular Weight: 398.43 g/mol	logS: -4.06126	SlogP: 3.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0554172	Sterimol/B1: 3.29606	Sterimol/B2: 3.66615	Sterimol/B3: 4.06459
Sterimol/B4: 9.11796	Sterimol/L: 17.0382

Surface and Volume Properties
Accessible surface: 655.639	Positive charged surface: 357.991	Negative charged surface: 297.648	Volume: 344.75
Hydrophobic surface: 438.337	Hydrophilic surface: 217.302

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.