MMsINC Database Search


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

MMsINC code: MMs02039644

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23FN2O2S/c1-15-6-8-18(12-16(15)2)28(26,27)21-14-24-20-9-7-17(23)13-19(20)22(21)25-10-4-3-5-11-25/h6-9,12-14H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.548 kcal/mol

Physical Properties
Molecular Weight: 398.502 g/mol	logS: -5.86235	SlogP: 4.81384	Reactive groups: 0

Topological Properties
Globularity: 0.194716	Sterimol/B1: 2.5576	Sterimol/B2: 5.33055	Sterimol/B3: 6.17921
Sterimol/B4: 6.27977	Sterimol/L: 14.3506

Surface and Volume Properties
Accessible surface: 589.477	Positive charged surface: 347.534	Negative charged surface: 238.87	Volume: 362.125
Hydrophobic surface: 510.194	Hydrophilic surface: 79.283

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.