MMsINC Database Search


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

MMsINC code: MMs01327953

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC(F)F)c1ncnc2c1cccc2

InChI:

InChI=1/C17H13F2N3O2S/c18-17(19)24-14-8-4-3-7-13(14)22-15(23)9-25-16-11-5-1-2-6-12(11)20-10-21-16/h1-8,10,17H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4166 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -5.59776	SlogP: 4.3819	Reactive groups: 0

Topological Properties
Globularity: 0.017906	Sterimol/B1: 2.81754	Sterimol/B2: 3.20801	Sterimol/B3: 3.51537
Sterimol/B4: 6.73374	Sterimol/L: 17.7045

Surface and Volume Properties
Accessible surface: 577.636	Positive charged surface: 319.771	Negative charged surface: 252.33	Volume: 308.75
Hydrophobic surface: 364.89	Hydrophilic surface: 212.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.