MMsINC Database Search


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MMsINC code: MMs00363029

Type: Neutral
Formula: C₁₈H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C18H12N2O5S/c21-17-13-6-2-5-12-15(8-7-14(19-17)16(12)13)26(24,25)20-11-4-1-3-10(9-11)18(22)23/h1-9,20H,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9554 kcal/mol

Physical Properties
Molecular Weight: 368.369 g/mol	logS: -5.21849	SlogP: 2.9045	Reactive groups: 0

Topological Properties
Globularity: 0.325274	Sterimol/B1: 3.52745	Sterimol/B2: 4.23039	Sterimol/B3: 5.74632
Sterimol/B4: 6.43174	Sterimol/L: 12.705

Surface and Volume Properties
Accessible surface: 545.455	Positive charged surface: 278.724	Negative charged surface: 259.367	Volume: 302.375
Hydrophobic surface: 291.008	Hydrophilic surface: 254.447

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

MMs00363030
ASINEX-ZINC04713542