MMsINC Database Search


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

MMsINC code: MMs00160576

Type: Neutral
Formula: C₂₂H₂₆FN₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C22H26FN3O4S/c1-16-6-8-19(9-7-16)31(29,30)26(14-18-4-2-3-5-20(18)23)15-21(27)25-12-10-17(11-13-25)22(24)28/h2-9,17H,10-15H2,1H3,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3923 kcal/mol

Physical Properties
Molecular Weight: 447.531 g/mol	logS: -4.48924	SlogP: 2.31532	Reactive groups: 0

Topological Properties
Globularity: 0.118746	Sterimol/B1: 2.29226	Sterimol/B2: 3.47362	Sterimol/B3: 4.99563
Sterimol/B4: 11.4448	Sterimol/L: 15.4961

Surface and Volume Properties
Accessible surface: 675.69	Positive charged surface: 420.692	Negative charged surface: 254.997	Volume: 406
Hydrophobic surface: 512.095	Hydrophilic surface: 163.595

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.