MMsINC Database Search


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

MMsINC code: MMs00899176

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂S

SMILES:

S1c2c(N(CC(=O)NCc3ccc(F)cc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C19H19FN2O2S/c1-2-16-19(24)22(15-5-3-4-6-17(15)25-16)12-18(23)21-11-13-7-9-14(20)10-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2339 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -5.41565	SlogP: 3.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0567478	Sterimol/B1: 2.39668	Sterimol/B2: 2.55824	Sterimol/B3: 4.80685
Sterimol/B4: 8.07621	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 599.943	Positive charged surface: 339.988	Negative charged surface: 259.955	Volume: 329.75
Hydrophobic surface: 474.842	Hydrophilic surface: 125.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.