MMsINC Database Search


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

MMsINC code: MMs00533344

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO5S/c1-4-25-17-10-12-18(13-11-17)27(23,24)21-19(14-20(22)26-5-2)16-8-6-15(3)7-9-16/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.954 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.45957	SlogP: 3.46202	Reactive groups: 1

Topological Properties
Globularity: 0.0976146	Sterimol/B1: 2.5143	Sterimol/B2: 3.74274	Sterimol/B3: 5.49166
Sterimol/B4: 7.34027	Sterimol/L: 18.8372

Surface and Volume Properties
Accessible surface: 646.305	Positive charged surface: 423.453	Negative charged surface: 222.851	Volume: 373.125
Hydrophobic surface: 496.044	Hydrophilic surface: 150.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.