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MMsINC code: MMs03753308

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S₂

SMILES:

S1C=CC(=NC1C(NC(=O)Cc1sccc1)C(O)=O)C(O)=O

InChI:

InChI=1/C13H12N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-5,10-11H,6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9322 kcal/mol

Physical Properties
Molecular Weight: 340.38 g/mol	logS: -3.11097	SlogP: 0.97217	Reactive groups: 0

Topological Properties
Globularity: 0.0603932	Sterimol/B1: 3.62732	Sterimol/B2: 3.75742	Sterimol/B3: 4.18528
Sterimol/B4: 5.38181	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 547.243	Positive charged surface: 282.459	Negative charged surface: 264.783	Volume: 278.875
Hydrophobic surface: 310.334	Hydrophilic surface: 236.909

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03753309
PUBCHEM-ZINC06473043