MMsINC Database Search


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

MMsINC code: MMs00656279

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂S

SMILES:

S1c2c(NC(=O)C1C(C(=O)Nc1cc(F)ccc1)C)cccc2

InChI:

InChI=1/C17H15FN2O2S/c1-10(16(21)19-12-6-4-5-11(18)9-12)15-17(22)20-13-7-2-3-8-14(13)23-15/h2-10,15H,1H3,(H,19,21)(H,20,22)/t10-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.014 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -5.13231	SlogP: 3.5133	Reactive groups: 0

Topological Properties
Globularity: 0.094683	Sterimol/B1: 2.39772	Sterimol/B2: 4.54651	Sterimol/B3: 5.1751
Sterimol/B4: 5.72006	Sterimol/L: 14.9637

Surface and Volume Properties
Accessible surface: 524.737	Positive charged surface: 273.747	Negative charged surface: 250.989	Volume: 289.75
Hydrophobic surface: 393.959	Hydrophilic surface: 130.778

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

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.