MMsINC Database Search


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

MMsINC code: MMs00208609

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C21H18F2N2O3S/c22-17-6-10-19(11-7-17)24-21(26)15-25(14-16-4-2-1-3-5-16)29(27,28)20-12-8-18(23)9-13-20/h1-13H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7094 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -5.65273	SlogP: 4.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0913123	Sterimol/B1: 2.27768	Sterimol/B2: 3.82848	Sterimol/B3: 3.86273
Sterimol/B4: 8.36755	Sterimol/L: 17.446

Surface and Volume Properties
Accessible surface: 620.099	Positive charged surface: 326.493	Negative charged surface: 293.606	Volume: 362.375
Hydrophobic surface: 547.307	Hydrophilic surface: 72.792

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.