MMsINC Database Search


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

MMsINC code: MMs00335137

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O3S/c18-15-6-8-16(9-7-15)24(22,23)20-12-10-19(11-13-20)17(21)14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5663 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -3.57674	SlogP: 1.9724	Reactive groups: 0

Topological Properties
Globularity: 0.113107	Sterimol/B1: 2.9718	Sterimol/B2: 3.88923	Sterimol/B3: 4.58872
Sterimol/B4: 6.4037	Sterimol/L: 15.563

Surface and Volume Properties
Accessible surface: 552.164	Positive charged surface: 302.77	Negative charged surface: 249.394	Volume: 305.75
Hydrophobic surface: 464.988	Hydrophilic surface: 87.176

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: no related molecules available.