MMsINC Database Search


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

MMsINC code: MMs02601470

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H16F2N2O2S/c1-11(17(23)21-15-8-4-13(19)5-9-15)24-10-16(22)20-14-6-2-12(18)3-7-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0693 kcal/mol

Physical Properties
Molecular Weight: 350.389 g/mol	logS: -5.49245	SlogP: 3.6637	Reactive groups: 0

Topological Properties
Globularity: 0.023401	Sterimol/B1: 2.1532	Sterimol/B2: 2.39635	Sterimol/B3: 4.22443
Sterimol/B4: 6.55938	Sterimol/L: 20.1523

Surface and Volume Properties
Accessible surface: 603.573	Positive charged surface: 317.623	Negative charged surface: 285.951	Volume: 308.625
Hydrophobic surface: 475.257	Hydrophilic surface: 128.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.