MMsINC Database Search


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

MMsINC code: MMs02602614

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂S

SMILES:

S(CCC(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O2S/c18-13-6-8-15(9-7-13)20-17(22)12-23-11-10-16(21)19-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5559 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -4.75218	SlogP: 3.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0165695	Sterimol/B1: 2.73841	Sterimol/B2: 2.91856	Sterimol/B3: 2.97377
Sterimol/B4: 4.34651	Sterimol/L: 21.6194

Surface and Volume Properties
Accessible surface: 611.932	Positive charged surface: 350.391	Negative charged surface: 261.542	Volume: 305.75
Hydrophobic surface: 494.004	Hydrophilic surface: 117.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.