MMsINC Database Search


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MMsINC code: MMs02797147

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₂S₂

SMILES:

s1c2c(nc1C1CCN(S(=O)(=O)c3cc(ccc3)C(F)(F)F)CC1)cccc2

InChI:

InChI=1/C19H17F3N2O2S2/c20-19(21,22)14-4-3-5-15(12-14)28(25,26)24-10-8-13(9-11-24)18-23-16-6-1-2-7-17(16)27-18/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5135 kcal/mol

Physical Properties
Molecular Weight: 426.483 g/mol	logS: -5.12823	SlogP: 5.1949	Reactive groups: 0

Topological Properties
Globularity: 0.12282	Sterimol/B1: 3.73578	Sterimol/B2: 4.58062	Sterimol/B3: 4.89184
Sterimol/B4: 6.01672	Sterimol/L: 15.864

Surface and Volume Properties
Accessible surface: 619.531	Positive charged surface: 286.605	Negative charged surface: 332.926	Volume: 349.25
Hydrophobic surface: 437.832	Hydrophilic surface: 181.699

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.