MMsINC Database Search


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

MMsINC code: MMs01141940

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1cc(F)ccc1)C(=O)NCCCCC

InChI:

InChI=1/C17H23FN2O2S/c1-3-4-5-9-19-16(22)15-11-23-17(20(15)12(2)21)13-7-6-8-14(18)10-13/h6-8,10,15,17H,3-5,9,11H2,1-2H3,(H,19,22)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0249 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -4.4808	SlogP: 3.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0897177	Sterimol/B1: 4.5536	Sterimol/B2: 4.58147	Sterimol/B3: 4.59896
Sterimol/B4: 6.30066	Sterimol/L: 16.6173

Surface and Volume Properties
Accessible surface: 596.493	Positive charged surface: 389.509	Negative charged surface: 206.985	Volume: 321.125
Hydrophobic surface: 482.633	Hydrophilic surface: 113.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.