MMsINC Database Search


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

MMsINC code: MMs02905826

Type: Neutral
Formula: C₁₇H₁₆FN₅O₃S₃

SMILES:

s1c(nnc1SCC)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H16FN5O3S3/c1-2-27-17-22-21-16(28-17)23-29(25,26)14-9-7-13(8-10-14)20-15(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,21,23)(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6842 kcal/mol

Physical Properties
Molecular Weight: 453.543 g/mol	logS: -7.09743	SlogP: 4.234	Reactive groups: 0

Topological Properties
Globularity: 0.0295125	Sterimol/B1: 2.16697	Sterimol/B2: 3.42159	Sterimol/B3: 4.04405
Sterimol/B4: 9.81163	Sterimol/L: 21.2724

Surface and Volume Properties
Accessible surface: 694.655	Positive charged surface: 344.471	Negative charged surface: 350.184	Volume: 367.125
Hydrophobic surface: 455.62	Hydrophilic surface: 239.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.