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MMsINC code: MMs03878117

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H12N2O5S/c1-20-9-4-6-10(7-5-9)21(18,19)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0121 kcal/mol

Physical Properties
Molecular Weight: 308.314 g/mol	logS: -2.11962	SlogP: 1.5892	Reactive groups: 0

Topological Properties
Globularity: 0.107626	Sterimol/B1: 2.44237	Sterimol/B2: 3.91948	Sterimol/B3: 5.26985
Sterimol/B4: 6.40439	Sterimol/L: 14.4633

Surface and Volume Properties
Accessible surface: 492.557	Positive charged surface: 294.616	Negative charged surface: 197.94	Volume: 253
Hydrophobic surface: 313.34	Hydrophilic surface: 179.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03878118
PUBCHEM-ZINC06858533