MMsINC Database Search


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MMsINC code: MMs03561922

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCc2ncccc2)cc1C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O2S/c14-12-5-4-10(7-11(12)13(15,16)17)22(20,21)19-8-9-3-1-2-6-18-9/h1-7,19H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8155 kcal/mol

Physical Properties
Molecular Weight: 350.748 g/mol	logS: -3.67638	SlogP: 3.8102	Reactive groups: 0

Topological Properties
Globularity: 0.133373	Sterimol/B1: 2.49603	Sterimol/B2: 3.68863	Sterimol/B3: 5.79968
Sterimol/B4: 5.8187	Sterimol/L: 15.1822

Surface and Volume Properties
Accessible surface: 522.843	Positive charged surface: 206.258	Negative charged surface: 316.585	Volume: 266.875
Hydrophobic surface: 331.91	Hydrophilic surface: 190.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.