MMsINC Database Search


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MMsINC code: MMs00261443

Type: Neutral
Formula: C₁₈H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C18H12N2O5S/c21-17-12-6-3-5-11-15(9-8-14(19-17)16(11)12)26(24,25)20-13-7-2-1-4-10(13)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)=88.251 kcal/mol

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

Topological Properties
Globularity: 0.148337	Sterimol/B1: 2.21437	Sterimol/B2: 2.49232	Sterimol/B3: 5.99417
Sterimol/B4: 7.31396	Sterimol/L: 14.8056

Surface and Volume Properties
Accessible surface: 542.069	Positive charged surface: 271.102	Negative charged surface: 262.274	Volume: 299.75
Hydrophobic surface: 305.24	Hydrophilic surface: 236.829

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

MMs00261444
ASINEX-ZINC02055805