MMsINC Database Search


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

MMsINC code: MMs02869152

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(Nc1cc(C(OCCC)=O)c(O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO6S/c1-3-10-24-17(20)15-11-12(4-9-16(15)19)18-25(21,22)14-7-5-13(23-2)6-8-14/h4-9,11,18-19H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6396 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.64586	SlogP: 2.7684	Reactive groups: 0

Topological Properties
Globularity: 0.161156	Sterimol/B1: 3.76495	Sterimol/B2: 4.59739	Sterimol/B3: 4.65711
Sterimol/B4: 8.26676	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 620.311	Positive charged surface: 403.82	Negative charged surface: 216.491	Volume: 325.75
Hydrophobic surface: 430.603	Hydrophilic surface: 189.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.