MMsINC Database Search


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

MMsINC code: MMs01589858

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OCCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H21NO5S/c1-3-13-24-18(20)14-5-7-15(8-6-14)19-25(21,22)17-11-9-16(10-12-17)23-4-2/h5-12,19H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5871 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -4.33502	SlogP: 3.4529	Reactive groups: 0

Topological Properties
Globularity: 0.0763652	Sterimol/B1: 3.46421	Sterimol/B2: 3.67197	Sterimol/B3: 4.96694
Sterimol/B4: 8.1206	Sterimol/L: 17.8456

Surface and Volume Properties
Accessible surface: 643.323	Positive charged surface: 400.33	Negative charged surface: 242.993	Volume: 335.75
Hydrophobic surface: 469.906	Hydrophilic surface: 173.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.