MMsINC Database Search


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MMsINC code: MMs01339240

Type: Neutral
Formula: C₁₉H₁₃F₃N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(C(OCC(=O)Nc2ccc(F)c(F)c2F)=O)c(O)cc1

InChI:

InChI=1/C19H13F3N2O6S2/c20-12-4-5-13(18(22)17(12)21)23-15(26)9-30-19(27)11-8-10(3-6-14(11)25)24-32(28,29)16-2-1-7-31-16/h1-8,24-25H,9H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.801 kcal/mol

Physical Properties
Molecular Weight: 486.447 g/mol	logS: -5.91288	SlogP: 3.4673	Reactive groups: 0

Topological Properties
Globularity: 0.0747871	Sterimol/B1: 2.38325	Sterimol/B2: 3.36001	Sterimol/B3: 5.96539
Sterimol/B4: 9.70556	Sterimol/L: 17.9175

Surface and Volume Properties
Accessible surface: 688.264	Positive charged surface: 323.976	Negative charged surface: 364.288	Volume: 371.5
Hydrophobic surface: 486.706	Hydrophilic surface: 201.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.