MMsINC Database Search


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MMsINC code: MMs02981683

Type: Neutral
Formula: C₁₈H₁₈F₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)Nc2ccccc2C(F)(F)F)c(F)cc1

InChI:

InChI=1/C18H18F4N2O3S/c1-3-24(4-2)28(26,27)12-9-10-15(19)13(11-12)17(25)23-16-8-6-5-7-14(16)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.314 kcal/mol

Physical Properties
Molecular Weight: 418.411 g/mol	logS: -5.27438	SlogP: 4.4388	Reactive groups: 0

Topological Properties
Globularity: 0.0904368	Sterimol/B1: 2.23131	Sterimol/B2: 2.99309	Sterimol/B3: 5.85101
Sterimol/B4: 7.34735	Sterimol/L: 17.1002

Surface and Volume Properties
Accessible surface: 596.265	Positive charged surface: 282.049	Negative charged surface: 314.216	Volume: 343.5
Hydrophobic surface: 396.818	Hydrophilic surface: 199.447

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.