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MMsINC code: MMs03878292

Type: Neutral
Formula: C₁₃H₁₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N\C=C\C(O)=O)cc1

InChI:

InChI=1/C13H12N4O4S/c18-12(19)6-9-14-10-2-4-11(5-3-10)22(20,21)17-13-15-7-1-8-16-13/h1-9,14H,(H,18,19)(H,15,16,17)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.34407 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -2.61619	SlogP: 1.2876	Reactive groups: 0

Topological Properties
Globularity: 0.0571042	Sterimol/B1: 2.56206	Sterimol/B2: 2.68696	Sterimol/B3: 4.44101
Sterimol/B4: 8.03611	Sterimol/L: 15.4773

Surface and Volume Properties
Accessible surface: 520.89	Positive charged surface: 289.698	Negative charged surface: 231.191	Volume: 264
Hydrophobic surface: 286.21	Hydrophilic surface: 234.68

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03878293
PUBCHEM-ZINC06858713