MMsINC Database Search


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MMsINC code: MMs02988486

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂S

SMILES:

Clc1cc(cnc1NS(=O)(=O)c1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O2S/c1-8-2-4-10(5-3-8)22(20,21)19-12-11(14)6-9(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4949 kcal/mol

Physical Properties
Molecular Weight: 350.748 g/mol	logS: -4.3646	SlogP: 4.17452	Reactive groups: 0

Topological Properties
Globularity: 0.114939	Sterimol/B1: 2.5085	Sterimol/B2: 3.32578	Sterimol/B3: 4.81208
Sterimol/B4: 7.42785	Sterimol/L: 13.5687

Surface and Volume Properties
Accessible surface: 506.946	Positive charged surface: 185.726	Negative charged surface: 321.219	Volume: 265
Hydrophobic surface: 320.41	Hydrophilic surface: 186.536

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.