MMsINC Database Search


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

MMsINC code: MMs03743437

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S₂

SMILES:

S1\C(=C/c2ccccc2OCc2cc(F)ccc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.467 kcal/mol

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

Topological Properties
Globularity: 0.0723571	Sterimol/B1: 2.49442	Sterimol/B2: 3.23614	Sterimol/B3: 4.30018
Sterimol/B4: 10.723	Sterimol/L: 16.0546

Surface and Volume Properties
Accessible surface: 692.963	Positive charged surface: 360.063	Negative charged surface: 332.9	Volume: 389.75
Hydrophobic surface: 544.378	Hydrophilic surface: 148.585

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.