MMsINC Database Search


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MMsINC code: MMs03213797

Type: Ionized
Formula: C₁₁H₉NO₇S-2

SMILES:

S(Oc1ccc(cc1)CC(=O)NC(C(=O)[O-])=C)(=O)(=O)[O-]

InChI:

InChI=1/C11H11NO7S/c1-7(11(14)15)12-10(13)6-8-2-4-9(5-3-8)19-20(16,17)18/h2-5H,1,6H2,(H,12,13)(H,14,15)(H,16,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.875 kcal/mol

Physical Properties
Molecular Weight: 299.259 g/mol	logS: -2.66492	SlogP: -1.55213	Reactive groups: 1

Topological Properties
Globularity: 0.112322	Sterimol/B1: 2.10478	Sterimol/B2: 3.73215	Sterimol/B3: 3.90635
Sterimol/B4: 6.67737	Sterimol/L: 14.9397

Surface and Volume Properties
Accessible surface: 491.705	Positive charged surface: 180.405	Negative charged surface: 311.3	Volume: 235.375
Hydrophobic surface: 208.923	Hydrophilic surface: 282.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 5	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:

MMs03213796
PUBCHEM-ZINC05157344