MMsINC Database Search


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

MMsINC code: MMs00533993

Type: Neutral
Formula: C₁₅H₁₄FN₅O₂S₂

SMILES:

S(CCNS(=O)(=O)c1ccc(F)cc1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C15H14FN5O2S2/c16-12-6-8-14(9-7-12)25(22,23)17-10-11-24-15-18-19-20-21(15)13-4-2-1-3-5-13/h1-9,17H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0653 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -4.60377	SlogP: 1.872	Reactive groups: 0

Topological Properties
Globularity: 0.0450864	Sterimol/B1: 2.43679	Sterimol/B2: 3.82707	Sterimol/B3: 4.0718
Sterimol/B4: 7.52988	Sterimol/L: 16.9916

Surface and Volume Properties
Accessible surface: 602.983	Positive charged surface: 259.35	Negative charged surface: 309.991	Volume: 314.5
Hydrophobic surface: 451.657	Hydrophilic surface: 151.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.