MMsINC Database Search


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MMsINC code: MMs02156767

Type: Neutral
Formula: C₁₉H₁₃F₂N₃O₂S₂

SMILES:

s1cccc1-c1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cc(F)ccc2)c1

InChI:

InChI=1/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9506 kcal/mol

Physical Properties
Molecular Weight: 417.46 g/mol	logS: -6.11958	SlogP: 4.6798	Reactive groups: 0

Topological Properties
Globularity: 0.167121	Sterimol/B1: 3.19404	Sterimol/B2: 4.00821	Sterimol/B3: 5.34284
Sterimol/B4: 9.58687	Sterimol/L: 14.9063

Surface and Volume Properties
Accessible surface: 613.403	Positive charged surface: 242.475	Negative charged surface: 370.927	Volume: 341
Hydrophobic surface: 529.749	Hydrophilic surface: 83.654

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.