MMsINC Database Search


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

MMsINC code: MMs03743469

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S₂

SMILES:

S1\C(=C/c2ccccc2OCc2ccccc2F)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C23H17FN2O2S2/c24-19-9-3-1-8-18(19)15-28-20-10-4-2-7-17(20)12-21-22(27)26(23(29)30-21)14-16-6-5-11-25-13-16/h1-13H,14-15H2/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.611 kcal/mol

Physical Properties
Molecular Weight: 436.531 g/mol	logS: -6.86097	SlogP: 5.7339	Reactive groups: 0

Topological Properties
Globularity: 0.0477001	Sterimol/B1: 2.99422	Sterimol/B2: 3.32076	Sterimol/B3: 4.28301
Sterimol/B4: 10.2876	Sterimol/L: 17.1798

Surface and Volume Properties
Accessible surface: 683.072	Positive charged surface: 347.427	Negative charged surface: 335.645	Volume: 388.375
Hydrophobic surface: 531.959	Hydrophilic surface: 151.113

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.