MMsINC Database Search


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

MMsINC code: MMs00905570

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C(=O)Nc2cc(cc(c2)C)C)c(F)cc1

InChI:

InChI=1/C21H25FN2O3S/c1-14-10-15(2)12-17(11-14)23-21(25)19-13-18(8-9-20(19)22)28(26,27)24-16-6-4-3-5-7-16/h8-13,16,24H,3-7H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0342 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -5.90681	SlogP: 4.30584	Reactive groups: 0

Topological Properties
Globularity: 0.0987917	Sterimol/B1: 2.44921	Sterimol/B2: 3.59513	Sterimol/B3: 5.56553
Sterimol/B4: 7.04998	Sterimol/L: 18.449

Surface and Volume Properties
Accessible surface: 670.833	Positive charged surface: 404.34	Negative charged surface: 266.492	Volume: 372.875
Hydrophobic surface: 559.802	Hydrophilic surface: 111.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.