MMsINC Database Search


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MMsINC code: MMs01279250

Type: Ionized
Formula: C₁₀H₁₀NO₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(cc1)C(=O)C

InChI:

InChI=1/C10H11NO5S/c1-7(12)8-2-4-9(5-3-8)17(15,16)11-6-10(13)14/h2-5,11H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.904 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -1.79142	SlogP: -1.0826	Reactive groups: 0

Topological Properties
Globularity: 0.120152	Sterimol/B1: 3.33195	Sterimol/B2: 3.38988	Sterimol/B3: 4.37702
Sterimol/B4: 5.67203	Sterimol/L: 13.0654

Surface and Volume Properties
Accessible surface: 437.6	Positive charged surface: 201.81	Negative charged surface: 235.791	Volume: 211.75
Hydrophobic surface: 224.731	Hydrophilic surface: 212.869

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

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Parent related molecule:

MMs01279249
ENAMINE-ZINC02656423