MMsINC Database Search


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

MMsINC code: MMs02646059

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C17H23FN2O2S/c1-4-15(21)20-14(16(22)19-9-11(2)3)10-23-17(20)12-6-5-7-13(18)8-12/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,19,22)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4323 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -3.8539	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.141915	Sterimol/B1: 2.1108	Sterimol/B2: 3.15322	Sterimol/B3: 5.80793
Sterimol/B4: 8.32406	Sterimol/L: 16.519

Surface and Volume Properties
Accessible surface: 594.037	Positive charged surface: 370.743	Negative charged surface: 223.294	Volume: 320.625
Hydrophobic surface: 452.35	Hydrophilic surface: 141.687

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.