MMsINC Database Search


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MMsINC code: MMs02357319

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)[O-])CC

InChI:

InChI=1/C11H15NO4S/c1-2-17(15,16)12(9-11(13)14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2627 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -1.82598	SlogP: -0.1454	Reactive groups: 0

Topological Properties
Globularity: 0.106905	Sterimol/B1: 2.48482	Sterimol/B2: 2.80112	Sterimol/B3: 4.39067
Sterimol/B4: 6.57694	Sterimol/L: 13.4899

Surface and Volume Properties
Accessible surface: 449.526	Positive charged surface: 232.935	Negative charged surface: 216.591	Volume: 229.125
Hydrophobic surface: 300.415	Hydrophilic surface: 149.111

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:

MMs02357318
NCID-ZINC01735215