MMsINC Database Search


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

MMsINC code: MMs01165651

Type: Neutral
Formula: C₂₁H₂₇FN₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)C)CCCC

InChI:

InChI=1/C21H27FN2O2S/c1-4-5-12-23(17(3)25)15-21(26)24(14-20-11-6-16(2)27-20)13-18-7-9-19(22)10-8-18/h6-11H,4-5,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8954 kcal/mol

Physical Properties
Molecular Weight: 390.523 g/mol	logS: -4.7261	SlogP: 4.90582	Reactive groups: 0

Topological Properties
Globularity: 0.0729548	Sterimol/B1: 3.28888	Sterimol/B2: 3.82203	Sterimol/B3: 4.60328
Sterimol/B4: 8.43117	Sterimol/L: 17.1726

Surface and Volume Properties
Accessible surface: 658.713	Positive charged surface: 402.502	Negative charged surface: 256.212	Volume: 383.375
Hydrophobic surface: 572.224	Hydrophilic surface: 86.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.