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MMsINC code: MMs01626353

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C15H14N2O4S/c1-11-3-2-10-16-15(11)17-22(20,21)13-7-4-12(5-8-13)6-9-14(18)19/h2-10H,1H3,(H,16,17)(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5567 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -2.73553	SlogP: 2.28862	Reactive groups: 0

Topological Properties
Globularity: 0.0956227	Sterimol/B1: 2.41524	Sterimol/B2: 5.00227	Sterimol/B3: 5.56822
Sterimol/B4: 5.89371	Sterimol/L: 15.6046

Surface and Volume Properties
Accessible surface: 533.963	Positive charged surface: 274.516	Negative charged surface: 259.447	Volume: 278.75
Hydrophobic surface: 348.016	Hydrophilic surface: 185.947

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01626354
ENAMINE-ZINC05602391