MMsINC Database Search


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

MMsINC code: MMs00200888

Type: Neutral
Formula: C₂₁H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCCCC1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H23FN2O3S/c22-18-8-10-19(11-9-18)28(26,27)24-15-17-7-3-2-6-16(17)14-20(24)21(25)23-12-4-1-5-13-23/h2-3,6-11,20H,1,4-5,12-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2309 kcal/mol

Physical Properties
Molecular Weight: 402.49 g/mol	logS: -4.36592	SlogP: 3.22017	Reactive groups: 0

Topological Properties
Globularity: 0.201336	Sterimol/B1: 2.13894	Sterimol/B2: 3.1021	Sterimol/B3: 5.64781
Sterimol/B4: 9.35664	Sterimol/L: 14.1964

Surface and Volume Properties
Accessible surface: 594.066	Positive charged surface: 366.008	Negative charged surface: 228.058	Volume: 361
Hydrophobic surface: 548.808	Hydrophilic surface: 45.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.