MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01727388

Type: Ionized
Formula: C₁₈H₁₃N₄O₅S-

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6981 kcal/mol

Physical Properties
Molecular Weight: 397.391 g/mol	logS: -3.86054	SlogP: 2.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0683569	Sterimol/B1: 2.40288	Sterimol/B2: 3.05476	Sterimol/B3: 5.38289
Sterimol/B4: 7.78276	Sterimol/L: 16.4626

Surface and Volume Properties
Accessible surface: 627.354	Positive charged surface: 298.498	Negative charged surface: 328.855	Volume: 333.375
Hydrophobic surface: 417.454	Hydrophilic surface: 209.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01727387
FDA-ZINC03831490