MMsINC Database Search


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MMsINC code: MMs01384742

Type: Neutral
Formula: C₁₈H₁₉FN₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1cc(F)ccc1

InChI:

InChI=1/C18H19FN2O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7036 kcal/mol

Physical Properties
Molecular Weight: 442.488 g/mol	logS: -3.69976	SlogP: 1.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0451772	Sterimol/B1: 2.59238	Sterimol/B2: 4.05957	Sterimol/B3: 4.66766
Sterimol/B4: 5.76121	Sterimol/L: 19.7641

Surface and Volume Properties
Accessible surface: 632.967	Positive charged surface: 370.906	Negative charged surface: 262.061	Volume: 356.875
Hydrophobic surface: 506.8	Hydrophilic surface: 126.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.