MMsINC Database Search


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

MMsINC code: MMs02047198

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)c1ccc(OCCCC)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H25FN2O2S/c1-3-4-15-28-20-11-7-17(8-12-20)22(27)25-14-13-21-16(2)26-23(29-21)18-5-9-19(24)10-6-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8989 kcal/mol

Physical Properties
Molecular Weight: 412.529 g/mol	logS: -6.77154	SlogP: 5.40899	Reactive groups: 0

Topological Properties
Globularity: 0.0351254	Sterimol/B1: 3.29905	Sterimol/B2: 3.5431	Sterimol/B3: 5.43454
Sterimol/B4: 5.8013	Sterimol/L: 25.4052

Surface and Volume Properties
Accessible surface: 745.631	Positive charged surface: 446.591	Negative charged surface: 299.041	Volume: 398.75
Hydrophobic surface: 658.703	Hydrophilic surface: 86.928

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.