MMsINC Database Search


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MMsINC code: MMs02581728

Type: Neutral
Formula: C₂₁H₁₈F₃NO₂S

SMILES:

S(=O)(=O)(N(CC(F)(F)F)c1ccccc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18F3NO2S/c1-16-7-9-17(10-8-16)18-11-13-20(14-12-18)28(26,27)25(15-21(22,23)24)19-5-3-2-4-6-19/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.976 kcal/mol

Physical Properties
Molecular Weight: 405.44 g/mol	logS: -7.10559	SlogP: 5.83952	Reactive groups: 0

Topological Properties
Globularity: 0.0634877	Sterimol/B1: 3.34254	Sterimol/B2: 4.79246	Sterimol/B3: 5.18905
Sterimol/B4: 5.30616	Sterimol/L: 17.0178

Surface and Volume Properties
Accessible surface: 618.68	Positive charged surface: 278.661	Negative charged surface: 329.618	Volume: 353.25
Hydrophobic surface: 487.277	Hydrophilic surface: 131.403

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

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Ions/Tautomers related molecules: no related molecules available.