MMsINC Database Search


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MMsINC code: MMs01440679

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C(F)(F)F)\C=C\c1ccccc1

InChI:

InChI=1/C17H16F3NO2S/c18-17(19,20)16-8-6-15(7-9-16)10-12-21-24(22,23)13-11-14-4-2-1-3-5-14/h1-9,11,13,21H,10,12H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6453 kcal/mol

Physical Properties
Molecular Weight: 355.38 g/mol	logS: -4.32539	SlogP: 4.14967	Reactive groups: 0

Topological Properties
Globularity: 0.0469011	Sterimol/B1: 2.47673	Sterimol/B2: 3.55407	Sterimol/B3: 3.824
Sterimol/B4: 7.92946	Sterimol/L: 17.7008

Surface and Volume Properties
Accessible surface: 601.328	Positive charged surface: 254.92	Negative charged surface: 346.408	Volume: 306.375
Hydrophobic surface: 408.222	Hydrophilic surface: 193.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.