MMsINC Database Search


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MMsINC code: MMs00362969

Type: Neutral
Formula: C₁₉H₁₃NO₆S

SMILES:

s1cccc1C(=O)Nc1cc(Oc2cc(C(O)=O)c(cc2)C(O)=O)ccc1

InChI:

InChI=1/C19H13NO6S/c21-17(16-5-2-8-27-16)20-11-3-1-4-12(9-11)26-13-6-7-14(18(22)23)15(10-13)19(24)25/h1-10H,(H,20,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8047 kcal/mol

Physical Properties
Molecular Weight: 383.38 g/mol	logS: -4.88305	SlogP: 4.1891	Reactive groups: 0

Topological Properties
Globularity: 0.156992	Sterimol/B1: 2.43536	Sterimol/B2: 4.23921	Sterimol/B3: 4.38186
Sterimol/B4: 10.7532	Sterimol/L: 13.5207

Surface and Volume Properties
Accessible surface: 610.213	Positive charged surface: 308.449	Negative charged surface: 301.764	Volume: 328
Hydrophobic surface: 409.8	Hydrophilic surface: 200.413

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

MMs00362970
ASINEX-ZINC04713487