MMsINC Database Search


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MMsINC code: MMs01645425

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCc3c2cccc3)cc1C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2S/c17-14-8-7-12(10-13(14)16(18,19)20)24(22,23)21-9-3-5-11-4-1-2-6-15(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)=80.269 kcal/mol

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

Topological Properties
Globularity: 0.10846	Sterimol/B1: 2.49702	Sterimol/B2: 3.51707	Sterimol/B3: 4.54567
Sterimol/B4: 7.55065	Sterimol/L: 13.6571

Surface and Volume Properties
Accessible surface: 517.355	Positive charged surface: 212.173	Negative charged surface: 305.182	Volume: 295.625
Hydrophobic surface: 376.694	Hydrophilic surface: 140.661

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.