MMsINC Database Search


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MMsINC code: MMs00525915

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C9H11NO4S/c1-2-15(13,14)10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5299 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.77992	SlogP: -0.1883	Reactive groups: 0

Topological Properties
Globularity: 0.151056	Sterimol/B1: 2.56516	Sterimol/B2: 3.1384	Sterimol/B3: 4.40702
Sterimol/B4: 4.76829	Sterimol/L: 12.755

Surface and Volume Properties
Accessible surface: 409.599	Positive charged surface: 190.961	Negative charged surface: 218.639	Volume: 193.625
Hydrophobic surface: 211.361	Hydrophilic surface: 198.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00525914
CHEMBLOCK-ZINC01438781