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MMsINC code: MMs02903212

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-3-4-9-14(10-13(15)16)19(17,18)12-7-5-11(2)6-8-12/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)=39.3723 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.07285	SlogP: 0.53572	Reactive groups: 0

Topological Properties
Globularity: 0.219099	Sterimol/B1: 2.42031	Sterimol/B2: 2.62323	Sterimol/B3: 5.53629
Sterimol/B4: 9.41592	Sterimol/L: 11.9446

Surface and Volume Properties
Accessible surface: 492.517	Positive charged surface: 279.513	Negative charged surface: 213.004	Volume: 265.75
Hydrophobic surface: 336.052	Hydrophilic surface: 156.465

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:

MMs02903211
PUBCHEM-ZINC02572936