MMsINC Database Search


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

MMsINC code: MMs00219185

Type: Neutral
Formula: C₁₆H₁₃FN₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1

InChI:

InChI=1/C16H13FN4O4S2/c17-12-2-6-14(7-3-12)26(22,23)20-13-4-8-15(9-5-13)27(24,25)21-16-18-10-1-11-19-16/h1-11,20H,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.41992 kcal/mol

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -4.50814	SlogP: 2.2173	Reactive groups: 0

Topological Properties
Globularity: 0.106992	Sterimol/B1: 3.29012	Sterimol/B2: 3.54939	Sterimol/B3: 4.91346
Sterimol/B4: 6.971	Sterimol/L: 16.7354

Surface and Volume Properties
Accessible surface: 586.641	Positive charged surface: 305.355	Negative charged surface: 281.286	Volume: 321.125
Hydrophobic surface: 392.629	Hydrophilic surface: 194.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.