MMsINC Database Search


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

MMsINC code: MMs01528166

Type: Ionized
Formula: C₁₃H₁₅N₂O₆S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C13H16N2O6S/c1-21-13(18)14-9-4-6-10(7-5-9)22(19,20)15-8-2-3-11(15)12(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,18)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4895 kcal/mol

Physical Properties
Molecular Weight: 327.337 g/mol	logS: -2.38602	SlogP: -0.2321	Reactive groups: 0

Topological Properties
Globularity: 0.101324	Sterimol/B1: 3.05253	Sterimol/B2: 3.41819	Sterimol/B3: 5.25605
Sterimol/B4: 5.59639	Sterimol/L: 15.6871

Surface and Volume Properties
Accessible surface: 514.124	Positive charged surface: 312.989	Negative charged surface: 201.136	Volume: 275.375
Hydrophobic surface: 332.503	Hydrophilic surface: 181.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01528165
ENAMINE-ZINC03886854