MMsINC Database Search


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MMsINC code: MMs00019196

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4899 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -2.58625	SlogP: 0.8608	Reactive groups: 0

Topological Properties
Globularity: 0.168707	Sterimol/B1: 2.01157	Sterimol/B2: 2.72217	Sterimol/B3: 5.68543
Sterimol/B4: 7.75937	Sterimol/L: 14.4273

Surface and Volume Properties
Accessible surface: 502.664	Positive charged surface: 277.528	Negative charged surface: 225.136	Volume: 265
Hydrophobic surface: 313.326	Hydrophilic surface: 189.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00019195
ALFAAESAR-ZINC00001982