MMsINC Database Search


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MMsINC code: MMs03213796

Type: Neutral
Formula: C₁₁H₁₁NO₇S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1667 kcal/mol

Physical Properties
Molecular Weight: 301.275 g/mol	logS: -2.33295	SlogP: -0.44053	Reactive groups: 1

Topological Properties
Globularity: 0.0663043	Sterimol/B1: 2.54052	Sterimol/B2: 2.60547	Sterimol/B3: 4.295
Sterimol/B4: 5.0047	Sterimol/L: 15.6773

Surface and Volume Properties
Accessible surface: 490.9	Positive charged surface: 256.828	Negative charged surface: 234.072	Volume: 236.5
Hydrophobic surface: 198.632	Hydrophilic surface: 292.268

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03213797
PUBCHEM-ZINC05157344