MMsINC Database Search


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

MMsINC code: MMs01381166

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

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

InChI:

InChI=1/C18H20N2O6S/c1-2-26-15-7-9-16(10-8-15)27(24,25)20-14-5-3-13(4-6-14)18(23)19-12-11-17(21)22/h3-10,20H,2,11-12H2,1H3,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.352 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.4482	SlogP: 2.0906	Reactive groups: 0

Topological Properties
Globularity: 0.0494611	Sterimol/B1: 2.21707	Sterimol/B2: 3.71332	Sterimol/B3: 3.80679
Sterimol/B4: 9.41864	Sterimol/L: 19.9484

Surface and Volume Properties
Accessible surface: 660.566	Positive charged surface: 396.793	Negative charged surface: 263.774	Volume: 348.5
Hydrophobic surface: 402.753	Hydrophilic surface: 257.813

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01381167
ENAMINE-ZINC03338047