MMsINC Database Search


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MMsINC code: MMs02521964

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13NO5S/c19-15-9-8-12(10-14(15)17(20)21)18-24(22,23)16-7-3-5-11-4-1-2-6-13(11)16/h1-10,18-19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7342 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -4.53205	SlogP: 3.0444	Reactive groups: 0

Topological Properties
Globularity: 0.281995	Sterimol/B1: 3.43715	Sterimol/B2: 4.50685	Sterimol/B3: 4.6558
Sterimol/B4: 6.98143	Sterimol/L: 12.5792

Surface and Volume Properties
Accessible surface: 528.062	Positive charged surface: 272.367	Negative charged surface: 247.007	Volume: 289.75
Hydrophobic surface: 320.86	Hydrophilic surface: 207.202

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02521965
NIH-ZINC00572784