MMsINC Database Search


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

MMsINC code: MMs00749962

Type: Neutral
Formula: C₂₅H₁₇FN₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2)cccc3)\C(=O)N(c2ccc(F)cc2)C1=S

InChI:

InChI=1/C25H17FN2OS2/c26-19-10-12-20(13-11-19)28-24(29)23(31-25(28)30)14-18-16-27(15-17-6-2-1-3-7-17)22-9-5-4-8-21(18)22/h1-14,16H,15H2/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.368 kcal/mol

Physical Properties
Molecular Weight: 444.554 g/mol	logS: -8.3086	SlogP: 6.5009	Reactive groups: 0

Topological Properties
Globularity: 0.132125	Sterimol/B1: 2.47351	Sterimol/B2: 4.1213	Sterimol/B3: 5.19816
Sterimol/B4: 9.50691	Sterimol/L: 16.1872

Surface and Volume Properties
Accessible surface: 700.22	Positive charged surface: 316.691	Negative charged surface: 377.663	Volume: 404.5
Hydrophobic surface: 559.887	Hydrophilic surface: 140.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.