MMsINC Database Search


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MMsINC code: MMs02295125

Type: Neutral
Formula: C₁₅H₁₀ClF₆N₃O₂S

SMILES:

Clc1ccc(N\C(=N\S(=O)(=O)c2c(cccc2C(F)(F)F)C(F)(F)F)\N)cc1

InChI:

InChI=1/C15H10ClF6N3O2S/c16-8-4-6-9(7-5-8)24-13(23)25-28(26,27)12-10(14(17,18)19)2-1-3-11(12)15(20,21)22/h1-7H,(H3,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3633 kcal/mol

Physical Properties
Molecular Weight: 445.771 g/mol	logS: -6.52329	SlogP: 5.1161	Reactive groups: 0

Topological Properties
Globularity: 0.293989	Sterimol/B1: 4.38957	Sterimol/B2: 4.86331	Sterimol/B3: 5.21503
Sterimol/B4: 7.20405	Sterimol/L: 12.6314

Surface and Volume Properties
Accessible surface: 552.314	Positive charged surface: 195.3	Negative charged surface: 357.014	Volume: 311.125
Hydrophobic surface: 297.229	Hydrophilic surface: 255.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.