MMsINC Database Search


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

MMsINC code: MMs01380536

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C20H23FN2O3S/c1-15-10-12-23(13-11-15)27(25,26)18-8-6-16(7-9-18)20(24)22-14-17-4-2-3-5-19(17)21/h2-9,15H,10-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9578 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.77682	SlogP: 3.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0524248	Sterimol/B1: 2.99909	Sterimol/B2: 3.13215	Sterimol/B3: 5.30445
Sterimol/B4: 6.51207	Sterimol/L: 18.9662

Surface and Volume Properties
Accessible surface: 650.703	Positive charged surface: 383.039	Negative charged surface: 267.664	Volume: 357.375
Hydrophobic surface: 531.635	Hydrophilic surface: 119.068

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.