MMsINC Database Search


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

MMsINC code: MMs01654378

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)N(Cc1cc(F)ccc1)C

InChI:

InChI=1/C21H25FN2O3S/c1-23(16-17-7-6-8-19(22)15-17)21(25)18-9-11-20(12-10-18)28(26,27)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9918 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -4.35738	SlogP: 3.929	Reactive groups: 0

Topological Properties
Globularity: 0.040668	Sterimol/B1: 2.32324	Sterimol/B2: 3.7621	Sterimol/B3: 4.06454
Sterimol/B4: 6.35436	Sterimol/L: 19.1291

Surface and Volume Properties
Accessible surface: 641.058	Positive charged surface: 394.707	Negative charged surface: 246.352	Volume: 373.625
Hydrophobic surface: 559.813	Hydrophilic surface: 81.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.