MMsINC Database Search


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MMsINC code: MMs00274789

Type: Ionized
Formula: C₁₁H₁₂NO₅S-

SMILES:

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

InChI:

InChI=1/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4792 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -1.87323	SlogP: -0.4413	Reactive groups: 0

Topological Properties
Globularity: 0.072907	Sterimol/B1: 3.19217	Sterimol/B2: 3.33596	Sterimol/B3: 4.2769
Sterimol/B4: 4.8197	Sterimol/L: 16.1612

Surface and Volume Properties
Accessible surface: 472.397	Positive charged surface: 231.464	Negative charged surface: 240.933	Volume: 227.5
Hydrophobic surface: 262.309	Hydrophilic surface: 210.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00274788
ASINEX-ZINC02559373