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MMsINC code: MMs01284845

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2S/c17-13-8-7-12(16(18,19)20)10-15(13)24(22,23)21-9-3-5-11-4-1-2-6-14(11)21/h1-2,4,6-8,10H,3,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6129 kcal/mol

Physical Properties
Molecular Weight: 375.798 g/mol	logS: -5.29878	SlogP: 4.81177	Reactive groups: 0

Topological Properties
Globularity: 0.189947	Sterimol/B1: 2.47608	Sterimol/B2: 3.07687	Sterimol/B3: 5.06122
Sterimol/B4: 8.33514	Sterimol/L: 12.9288

Surface and Volume Properties
Accessible surface: 506.965	Positive charged surface: 213.101	Negative charged surface: 293.864	Volume: 292.5
Hydrophobic surface: 356.532	Hydrophilic surface: 150.433

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.