MMsINC Database Search


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

MMsINC code: MMs01609926

Type: Neutral
Formula: C₁₆H₁₇FN₂OS

SMILES:

s1c(ccc1C)C(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2OS/c1-12-2-7-15(21-12)16(20)19-10-8-18(9-11-19)14-5-3-13(17)4-6-14/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.642 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -3.71065	SlogP: 3.15802	Reactive groups: 0

Topological Properties
Globularity: 0.0687647	Sterimol/B1: 2.64767	Sterimol/B2: 3.53166	Sterimol/B3: 3.53399
Sterimol/B4: 6.74484	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 526.526	Positive charged surface: 305.273	Negative charged surface: 221.253	Volume: 279.75
Hydrophobic surface: 479.267	Hydrophilic surface: 47.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.