MMsINC Database Search


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

MMsINC code: MMs01628796

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C19H21FN2O3S/c20-18-7-3-2-6-16(18)14-21-19(23)15-8-10-17(11-9-15)26(24,25)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3637 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.2616	SlogP: 3.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0509792	Sterimol/B1: 3.44745	Sterimol/B2: 3.71464	Sterimol/B3: 4.74422
Sterimol/B4: 5.80554	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 629.276	Positive charged surface: 365.33	Negative charged surface: 263.946	Volume: 340.25
Hydrophobic surface: 529.448	Hydrophilic surface: 99.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.