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MMsINC code: MMs02899146

Type: Neutral
Formula: C₁₅H₁₁N₃O₆S

SMILES:

S(O)(=O)(=O)c1cc(Nc2ncnc3c2c(ccc3)C(O)=O)c(O)cc1

InChI:

InChI=1/C15H11N3O6S/c19-12-5-4-8(25(22,23)24)6-11(12)18-14-13-9(15(20)21)2-1-3-10(13)16-7-17-14/h1-7,19H,(H,20,21)(H,16,17,18)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1464 kcal/mol

Physical Properties
Molecular Weight: 361.334 g/mol	logS: -3.72352	SlogP: 1.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0542467	Sterimol/B1: 3.1635	Sterimol/B2: 3.42689	Sterimol/B3: 4.27932
Sterimol/B4: 5.69099	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 520.14	Positive charged surface: 268.068	Negative charged surface: 247.238	Volume: 284.125
Hydrophobic surface: 237.56	Hydrophilic surface: 282.58

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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

MMs02899147
PUBCHEM-ZINC02548284