MMsINC Database Search


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

MMsINC code: MMs01722440

Type: Ionized
Formula: C₁₂H₁₃NO₇S-2

SMILES:

S(=O)(=O)(NCCCC(=O)[O-])c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C12H15NO7S/c1-20-10-5-4-8(7-9(10)12(16)17)21(18,19)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4933 kcal/mol

Physical Properties
Molecular Weight: 315.302 g/mol	logS: -1.84307	SlogP: -2.1329	Reactive groups: 0

Topological Properties
Globularity: 0.155888	Sterimol/B1: 2.47926	Sterimol/B2: 2.85528	Sterimol/B3: 6.32633
Sterimol/B4: 7.31412	Sterimol/L: 14.2166

Surface and Volume Properties
Accessible surface: 518.684	Positive charged surface: 266.199	Negative charged surface: 252.485	Volume: 258.625
Hydrophobic surface: 243.347	Hydrophilic surface: 275.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01722439
ENAMINE-ZINC07089910