MMsINC Database Search


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

MMsINC code: MMs00188819

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C22H21FN2O4S/c1-16-6-10-19(11-7-16)25(30(27,28)21-12-8-17(23)9-13-21)15-22(26)24-18-4-3-5-20(14-18)29-2/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.039 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.93801	SlogP: 3.97672	Reactive groups: 0

Topological Properties
Globularity: 0.0804519	Sterimol/B1: 2.06323	Sterimol/B2: 3.32718	Sterimol/B3: 4.53744
Sterimol/B4: 11.6089	Sterimol/L: 18.5085

Surface and Volume Properties
Accessible surface: 689.821	Positive charged surface: 399.115	Negative charged surface: 290.705	Volume: 384.75
Hydrophobic surface: 599.591	Hydrophilic surface: 90.23

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.