MMsINC Database Search


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MMsINC code: MMs02151107

Type: Neutral
Formula: C₁₄H₉F₂N₃O₂S₂

SMILES:

s1nnc(c1)-c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1

InChI:

InChI=1/C14H9F2N3O2S2/c15-10-3-6-14(12(16)7-10)23(20,21)18-11-4-1-9(2-5-11)13-8-22-19-17-13/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5344 kcal/mol

Physical Properties
Molecular Weight: 353.373 g/mol	logS: -4.72613	SlogP: 3.2841	Reactive groups: 0

Topological Properties
Globularity: 0.198208	Sterimol/B1: 2.4248	Sterimol/B2: 3.94028	Sterimol/B3: 5.3677
Sterimol/B4: 5.68322	Sterimol/L: 13.8187

Surface and Volume Properties
Accessible surface: 510.027	Positive charged surface: 236.261	Negative charged surface: 273.766	Volume: 273.625
Hydrophobic surface: 387.512	Hydrophilic surface: 122.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.