MMsINC Database Search


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

MMsINC code: MMs00242361

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃S

SMILES:

S(=O)(=O)(N1C2CC(O)(CC1CC2)c1cc(F)ccc1)c1ccc(F)cc1

InChI:

InChI=1/C19H19F2NO3S/c20-14-4-8-18(9-5-14)26(24,25)22-16-6-7-17(22)12-19(23,11-16)13-2-1-3-15(21)10-13/h1-5,8-10,16-17,23H,6-7,11-12H2/t16-,17+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.604 kcal/mol

Physical Properties
Molecular Weight: 379.427 g/mol	logS: -4.55852	SlogP: 3.4796	Reactive groups: 0

Topological Properties
Globularity: 0.0986042	Sterimol/B1: 3.62751	Sterimol/B2: 3.70728	Sterimol/B3: 4.04202
Sterimol/B4: 5.10393	Sterimol/L: 17.3151

Surface and Volume Properties
Accessible surface: 561.513	Positive charged surface: 283.186	Negative charged surface: 278.326	Volume: 323.125
Hydrophobic surface: 491.684	Hydrophilic surface: 69.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.