MMsINC Database Search


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

MMsINC code: MMs01327403

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H13F3N4O3S/c19-18(20,21)13-4-2-12(3-5-13)16(26)24-14-6-8-15(9-7-14)29(27,28)25-17-22-10-1-11-23-17/h1-11H,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7869 kcal/mol

Physical Properties
Molecular Weight: 422.387 g/mol	logS: -5.57786	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0325439	Sterimol/B1: 2.54902	Sterimol/B2: 3.0042	Sterimol/B3: 3.89676
Sterimol/B4: 7.98196	Sterimol/L: 18.5917

Surface and Volume Properties
Accessible surface: 618.638	Positive charged surface: 290.712	Negative charged surface: 327.927	Volume: 336.625
Hydrophobic surface: 363.775	Hydrophilic surface: 254.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.