MMsINC Database Search


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

MMsINC code: MMs01908016

Type: Ionized
Formula: C₁₅H₁₂N₅O₄S-

SMILES:

S(=O)(=O)([O-])c1cc(N=N\C(=N/Nc2oc3c(n2)cccc3)\C)ccc1

InChI:

InChI=1/C15H13N5O4S/c1-10(17-19-11-5-4-6-12(9-11)25(21,22)23)18-20-15-16-13-7-2-3-8-14(13)24-15/h2-9H,1H3,(H,16,20)(H,21,22,23)/p-1/b18-10+,19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1663 kcal/mol

Physical Properties
Molecular Weight: 358.358 g/mol	logS: -4.81775	SlogP: 3.2611	Reactive groups: 0

Topological Properties
Globularity: 0.016036	Sterimol/B1: 2.04688	Sterimol/B2: 3.05011	Sterimol/B3: 3.32294
Sterimol/B4: 8.73013	Sterimol/L: 18.0604

Surface and Volume Properties
Accessible surface: 605.348	Positive charged surface: 269.912	Negative charged surface: 335.436	Volume: 299.375
Hydrophobic surface: 389.925	Hydrophilic surface: 215.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs01908015
IBS-ZINC04936094