MMsINC Database Search


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MMsINC code: MMs01411852

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)Nc1ccc(F)c(F)c1F)=O

InChI:

InChI=1/C19H19F3N2O5S/c1-3-24(4-2)30(27,28)13-7-5-6-12(10-13)19(26)29-11-16(25)23-15-9-8-14(20)17(21)18(15)22/h5-10H,3-4,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4517 kcal/mol

Physical Properties
Molecular Weight: 444.43 g/mol	logS: -5.21596	SlogP: 2.9299	Reactive groups: 0

Topological Properties
Globularity: 0.033219	Sterimol/B1: 2.46928	Sterimol/B2: 2.5615	Sterimol/B3: 5.16326
Sterimol/B4: 7.13193	Sterimol/L: 21.0676

Surface and Volume Properties
Accessible surface: 676.378	Positive charged surface: 356.097	Negative charged surface: 320.282	Volume: 368.5
Hydrophobic surface: 498.469	Hydrophilic surface: 177.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.