MMsINC Database Search


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

MMsINC code: MMs00211410

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1ccccc1F)cccc2

InChI:

InChI=1/C21H21FN2O2S/c22-18-6-2-4-8-20(18)26-14-11-24-15-17(16-5-1-3-7-19(16)24)21(27)23-9-12-25-13-10-23/h1-8,15H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.2 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.51201	SlogP: 4.1335	Reactive groups: 0

Topological Properties
Globularity: 0.118342	Sterimol/B1: 2.19974	Sterimol/B2: 2.53813	Sterimol/B3: 6.3355
Sterimol/B4: 8.01044	Sterimol/L: 17.2462

Surface and Volume Properties
Accessible surface: 645.526	Positive charged surface: 391.291	Negative charged surface: 251.499	Volume: 359.875
Hydrophobic surface: 561.878	Hydrophilic surface: 83.648

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.