MMsINC Database Search


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MMsINC code: MMs00102523

Type: Neutral
Formula: C₁₃H₉NO₅S

SMILES:

s1cccc1C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C13H9NO5S/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h1-6H,(H,14,15)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.501 kcal/mol

Physical Properties
Molecular Weight: 291.283 g/mol	logS: -3.10034	SlogP: 2.3968	Reactive groups: 0

Topological Properties
Globularity: 0.0145921	Sterimol/B1: 2.41176	Sterimol/B2: 3.19535	Sterimol/B3: 5.01428
Sterimol/B4: 5.37378	Sterimol/L: 14.8562

Surface and Volume Properties
Accessible surface: 496.249	Positive charged surface: 232.643	Negative charged surface: 263.606	Volume: 240.75
Hydrophobic surface: 261.743	Hydrophilic surface: 234.506

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00102524
ASINEX-ZINC00264129