MMsINC Database Search


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MMsINC code: MMs02153255

Type: Neutral
Formula: C₁₆H₁₂F₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)CC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H12F6N2O3S/c17-15(18,19)10-3-1-5-12(7-10)23-14(25)9-28(26,27)24-13-6-2-4-11(8-13)16(20,21)22/h1-8,24H,9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5529 kcal/mol

Physical Properties
Molecular Weight: 426.337 g/mol	logS: -5.33239	SlogP: 4.7276	Reactive groups: 0

Topological Properties
Globularity: 0.0825612	Sterimol/B1: 2.69647	Sterimol/B2: 3.49696	Sterimol/B3: 5.483
Sterimol/B4: 5.99636	Sterimol/L: 17.0504

Surface and Volume Properties
Accessible surface: 600.655	Positive charged surface: 217.325	Negative charged surface: 383.329	Volume: 310.125
Hydrophobic surface: 278.883	Hydrophilic surface: 321.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.