MMsINC Database Search


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MMsINC code: MMs01686840

Type: Neutral
Formula: C₁₃H₈ClF₄NO₂S

SMILES:

Clc1cc(F)c(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C13H8ClF4NO2S/c14-9-4-5-12(11(15)7-9)22(20,21)19-10-3-1-2-8(6-10)13(16,17)18/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.502 kcal/mol

Physical Properties
Molecular Weight: 353.723 g/mol	logS: -5.13254	SlogP: 4.6102	Reactive groups: 0

Topological Properties
Globularity: 0.294428	Sterimol/B1: 2.57009	Sterimol/B2: 3.53806	Sterimol/B3: 5.4698
Sterimol/B4: 6.35437	Sterimol/L: 12.0074

Surface and Volume Properties
Accessible surface: 490.07	Positive charged surface: 152.232	Negative charged surface: 337.838	Volume: 256.5
Hydrophobic surface: 309.067	Hydrophilic surface: 181.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.