MMsINC Database Search


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

MMsINC code: MMs00077266

Type: Neutral
Formula: C₁₂H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1F)C

InChI:

InChI=1/C12H17FN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.076 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -1.58419	SlogP: 1.1693	Reactive groups: 0

Topological Properties
Globularity: 0.129493	Sterimol/B1: 2.36006	Sterimol/B2: 3.15103	Sterimol/B3: 4.47795
Sterimol/B4: 5.3055	Sterimol/L: 14.3571

Surface and Volume Properties
Accessible surface: 472.265	Positive charged surface: 297.749	Negative charged surface: 174.516	Volume: 246
Hydrophobic surface: 403.983	Hydrophilic surface: 68.282

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

MMs00077267
ASINEX-ZINC00115764