MMsINC Database Search


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

MMsINC code: MMs00196080

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C22H21FN2O4S/c1-16-10-12-19(13-11-16)30(27,28)25(21-9-4-3-8-20(21)23)15-22(26)24-17-6-5-7-18(14-17)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)=112.593 kcal/mol

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

Topological Properties
Globularity: 0.0872295	Sterimol/B1: 2.7789	Sterimol/B2: 4.45998	Sterimol/B3: 4.84893
Sterimol/B4: 9.33753	Sterimol/L: 18.2234

Surface and Volume Properties
Accessible surface: 680.711	Positive charged surface: 398.899	Negative charged surface: 281.812	Volume: 384.5
Hydrophobic surface: 591.629	Hydrophilic surface: 89.082

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.