MMsINC Database Search


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

MMsINC code: MMs00863461

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(F)cc1F)c1ccc(cc1)C

InChI:

InChI=1/C19H20F2N2O3S/c1-13-2-5-16(6-3-13)27(25,26)23-10-8-14(9-11-23)19(24)22-18-7-4-15(20)12-17(18)21/h2-7,12,14H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9209 kcal/mol

Physical Properties
Molecular Weight: 394.442 g/mol	logS: -4.66761	SlogP: 3.31262	Reactive groups: 0

Topological Properties
Globularity: 0.139615	Sterimol/B1: 1.99098	Sterimol/B2: 3.71061	Sterimol/B3: 4.16515
Sterimol/B4: 9.03412	Sterimol/L: 15.4472

Surface and Volume Properties
Accessible surface: 618.332	Positive charged surface: 342.287	Negative charged surface: 276.045	Volume: 344.25
Hydrophobic surface: 528.892	Hydrophilic surface: 89.44

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.