MMsINC Database Search


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

MMsINC code: MMs01334372

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NC1CCCCCC1)c1cc(F)c(F)cc1

InChI:

InChI=1/C20H22F2N2O3S/c21-18-12-11-17(13-19(18)22)28(26,27)24-16-9-7-14(8-10-16)20(25)23-15-5-3-1-2-4-6-15/h7-13,15,24H,1-6H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8266 kcal/mol

Physical Properties
Molecular Weight: 408.469 g/mol	logS: -5.76917	SlogP: 4.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0728248	Sterimol/B1: 2.48949	Sterimol/B2: 2.68417	Sterimol/B3: 5.73241
Sterimol/B4: 7.00888	Sterimol/L: 17.3638

Surface and Volume Properties
Accessible surface: 637.71	Positive charged surface: 358.903	Negative charged surface: 278.807	Volume: 356.875
Hydrophobic surface: 523.247	Hydrophilic surface: 114.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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.