MMsINC Database Search


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MMsINC code: MMs00907820

Type: Neutral
Formula: C₁₆H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(F)c(C(=O)NCC=C)c1F

InChI:

InChI=1/C16H20F2N2O3S/c1-2-9-19-16(21)14-12(17)7-8-13(15(14)18)24(22,23)20-10-5-3-4-6-11-20/h2,7-8H,1,3-6,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8718 kcal/mol

Physical Properties
Molecular Weight: 358.409 g/mol	logS: -3.48668	SlogP: 2.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0881156	Sterimol/B1: 2.25619	Sterimol/B2: 2.61443	Sterimol/B3: 5.25539
Sterimol/B4: 8.10094	Sterimol/L: 16.0339

Surface and Volume Properties
Accessible surface: 575.423	Positive charged surface: 337.806	Negative charged surface: 237.617	Volume: 313
Hydrophobic surface: 424.981	Hydrophilic surface: 150.442

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.