MMsINC Database Search


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MMsINC code: MMs00424158

Type: Ionized
Formula: C₁₁H₁₀NO₅S-

SMILES:

S1(=O)(=O)N(CCCC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.406335 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -2.16645	SlogP: -0.6388	Reactive groups: 0

Topological Properties
Globularity: 0.067636	Sterimol/B1: 3.03633	Sterimol/B2: 3.55251	Sterimol/B3: 3.6713
Sterimol/B4: 5.31098	Sterimol/L: 14.8804

Surface and Volume Properties
Accessible surface: 451.823	Positive charged surface: 207.638	Negative charged surface: 244.185	Volume: 217.875
Hydrophobic surface: 248.511	Hydrophilic surface: 203.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00424157
ASINEX-ZINC04988123