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MMsINC code: MMs00841852

Type: Ionized
Formula: C₁₅H₁₁N₂O₆S-

SMILES:

S(=O)(=O)(NCc1occc1)c1cc2c(NC=C(C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C15H12N2O6S/c18-14-11-6-10(3-4-13(11)16-8-12(14)15(19)20)24(21,22)17-7-9-2-1-5-23-9/h1-6,8,17H,7H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1873 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -3.53099	SlogP: 0.2665	Reactive groups: 1

Topological Properties
Globularity: 0.166783	Sterimol/B1: 2.37803	Sterimol/B2: 3.67445	Sterimol/B3: 4.89148
Sterimol/B4: 8.06716	Sterimol/L: 15.4627

Surface and Volume Properties
Accessible surface: 539.231	Positive charged surface: 231.778	Negative charged surface: 307.453	Volume: 283
Hydrophobic surface: 288.382	Hydrophilic surface: 250.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00841851
CHEMDIV-ZINC00216008