MMsINC Database Search


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

MMsINC code: MMs02617784

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O2S/c17-14-6-8-15(9-7-14)22(20,21)19-11-2-1-5-16(19)13-4-3-10-18-12-13/h3-4,6-10,12,16H,1-2,5,11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7198 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -2.85733	SlogP: 3.2321	Reactive groups: 0

Topological Properties
Globularity: 0.144357	Sterimol/B1: 3.10865	Sterimol/B2: 3.45964	Sterimol/B3: 4.08714
Sterimol/B4: 8.54209	Sterimol/L: 12.9779

Surface and Volume Properties
Accessible surface: 488.167	Positive charged surface: 302.548	Negative charged surface: 185.619	Volume: 282
Hydrophobic surface: 439.129	Hydrophilic surface: 49.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.