MMsINC Database Search


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MMsINC code: MMs01299820

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C19H19F3N2O3S/c1-3-24(4-2)28(26,27)14-8-5-13(6-9-14)7-12-17(25)23-16-11-10-15(20)18(21)19(16)22/h5-12H,3-4H2,1-2H3,(H,23,25)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0278 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -5.31361	SlogP: 3.7863	Reactive groups: 0

Topological Properties
Globularity: 0.031488	Sterimol/B1: 2.57512	Sterimol/B2: 2.75457	Sterimol/B3: 4.97707
Sterimol/B4: 6.69543	Sterimol/L: 20.5379

Surface and Volume Properties
Accessible surface: 639.22	Positive charged surface: 322.26	Negative charged surface: 316.96	Volume: 352.5
Hydrophobic surface: 501.114	Hydrophilic surface: 138.106

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.