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MMsINC code: MMs03068065

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂S

SMILES:

s1cc(cc1)C(N1CCCC1C(O)=O)c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H16F3NO2S/c18-17(19,20)13-5-2-1-4-12(13)15(11-7-9-24-10-11)21-8-3-6-14(21)16(22)23/h1-2,4-5,7,9-10,14-15H,3,6,8H2,(H,22,23)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7528 kcal/mol

Physical Properties
Molecular Weight: 355.38 g/mol	logS: -4.28275	SlogP: 4.8123	Reactive groups: 0

Topological Properties
Globularity: 0.272664	Sterimol/B1: 2.88976	Sterimol/B2: 3.63827	Sterimol/B3: 5.77843
Sterimol/B4: 7.67548	Sterimol/L: 12.1513

Surface and Volume Properties
Accessible surface: 505.739	Positive charged surface: 252.72	Negative charged surface: 253.02	Volume: 299.25
Hydrophobic surface: 368.359	Hydrophilic surface: 137.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.