MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02156771

Type: Neutral
Formula: C₁₉H₁₃FIN₃O₂S₂

SMILES:

Ic1ccc(-n2nc(cc2NS(=O)(=O)c2cc(F)ccc2)-c2sccc2)cc1

InChI:

InChI=1/C19H13FIN3O2S2/c20-13-3-1-4-16(11-13)28(25,26)23-19-12-17(18-5-2-10-27-18)22-24(19)15-8-6-14(21)7-9-15/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.964 kcal/mol

Physical Properties
Molecular Weight: 525.366 g/mol	logS: -6.81612	SlogP: 5.1453	Reactive groups: 0

Topological Properties
Globularity: 0.163431	Sterimol/B1: 3.19467	Sterimol/B2: 4.01669	Sterimol/B3: 5.3545
Sterimol/B4: 9.58648	Sterimol/L: 16.4885

Surface and Volume Properties
Accessible surface: 653.318	Positive charged surface: 225.634	Negative charged surface: 427.684	Volume: 370.125
Hydrophobic surface: 569.665	Hydrophilic surface: 83.653

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.