MMsINC Database Search


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

MMsINC code: MMs01363617

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C22H21FN2O3S/c1-2-25(20-6-4-3-5-7-20)29(27,28)21-14-10-18(11-15-21)22(26)24-16-17-8-12-19(23)13-9-17/h3-15H,2,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0067 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.65852	SlogP: 4.2373	Reactive groups: 0

Topological Properties
Globularity: 0.068452	Sterimol/B1: 2.49862	Sterimol/B2: 3.11901	Sterimol/B3: 5.50795
Sterimol/B4: 7.14391	Sterimol/L: 19.3661

Surface and Volume Properties
Accessible surface: 665.177	Positive charged surface: 348.475	Negative charged surface: 316.702	Volume: 378.625
Hydrophobic surface: 542.668	Hydrophilic surface: 122.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.