MMsINC Database Search


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

MMsINC code: MMs00455960

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)NCc1ccccc1F)c1ccccc1

InChI:

InChI=1/C18H21FN2O3S/c1-13(2)17(21-25(23,24)15-9-4-3-5-10-15)18(22)20-12-14-8-6-7-11-16(14)19/h3-11,13,17,21H,12H2,1-2H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0156 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.18906	SlogP: 2.7114	Reactive groups: 0

Topological Properties
Globularity: 0.143277	Sterimol/B1: 2.43436	Sterimol/B2: 2.53516	Sterimol/B3: 5.13017
Sterimol/B4: 9.70321	Sterimol/L: 14.8669

Surface and Volume Properties
Accessible surface: 588.764	Positive charged surface: 324.474	Negative charged surface: 264.291	Volume: 333.625
Hydrophobic surface: 463.695	Hydrophilic surface: 125.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.