MMsINC Database Search


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

MMsINC code: MMs01251214

Type: Ionized
Formula: C₁₃H₁₈NO₆S-

SMILES:

S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H19NO6S/c1-19-9-7-14(8-10-20-2)21(17,18)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2549 kcal/mol

Physical Properties
Molecular Weight: 316.354 g/mol	logS: -1.81357	SlogP: -0.6664	Reactive groups: 0

Topological Properties
Globularity: 0.121044	Sterimol/B1: 2.31438	Sterimol/B2: 2.90649	Sterimol/B3: 5.08455
Sterimol/B4: 7.60923	Sterimol/L: 14.997

Surface and Volume Properties
Accessible surface: 514.331	Positive charged surface: 343.35	Negative charged surface: 170.981	Volume: 281.875
Hydrophobic surface: 362.226	Hydrophilic surface: 152.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01251213
ENAMINE-ZINC02455246