MMsINC Database Search


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

MMsINC code: MMs01508502

Type: Neutral
Formula: C₂₁H₁₈FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc3c(cc2)cccc3)=O)c(F)cc1

InChI:

InChI=1/C21H18FNO5S/c22-20-8-7-18(29(25,26)23-9-11-27-12-10-23)14-19(20)21(24)28-17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7274 kcal/mol

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -5.87684	SlogP: 3.219	Reactive groups: 0

Topological Properties
Globularity: 0.06396	Sterimol/B1: 4.16774	Sterimol/B2: 4.21841	Sterimol/B3: 4.30533
Sterimol/B4: 7.07383	Sterimol/L: 19.0463

Surface and Volume Properties
Accessible surface: 649.33	Positive charged surface: 375.13	Negative charged surface: 263.269	Volume: 359.625
Hydrophobic surface: 554.051	Hydrophilic surface: 95.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.