MMsINC Database Search


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

MMsINC code: MMs02522666

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-2-18-23(21,22)15-9-7-14(8-10-15)19-16(20)11-12-3-5-13(17)6-4-12/h3-10,18H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8178 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.87651	SlogP: 2.30507	Reactive groups: 0

Topological Properties
Globularity: 0.0602645	Sterimol/B1: 2.32698	Sterimol/B2: 3.80193	Sterimol/B3: 4.50819
Sterimol/B4: 5.55888	Sterimol/L: 18.2611

Surface and Volume Properties
Accessible surface: 577.413	Positive charged surface: 324.224	Negative charged surface: 253.189	Volume: 298.5
Hydrophobic surface: 434.976	Hydrophilic surface: 142.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.