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MMsINC code: MMs03313580

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S\C(=N/C(=O)\C=C\c1ccccc1)\Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.08 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.35659	SlogP: 3.3225	Reactive groups: 0

Topological Properties
Globularity: 0.0165783	Sterimol/B1: 2.56119	Sterimol/B2: 3.04202	Sterimol/B3: 4.27194
Sterimol/B4: 8.42001	Sterimol/L: 16.1131

Surface and Volume Properties
Accessible surface: 583.987	Positive charged surface: 293.556	Negative charged surface: 290.431	Volume: 296.875
Hydrophobic surface: 386.523	Hydrophilic surface: 197.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03313581
PUBCHEM-ZINC05581834