MMsINC Database Search


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

MMsINC code: MMs00356454

Type: Ionized
Formula: C₁₆H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C16H12N3O3S/c17-23(21,22)13-8-6-12(7-9-13)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10H,(H2-,17,18,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4158 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -5.04461	SlogP: 3.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0170369	Sterimol/B1: 2.64227	Sterimol/B2: 2.79898	Sterimol/B3: 3.59469
Sterimol/B4: 7.36277	Sterimol/L: 16.0601

Surface and Volume Properties
Accessible surface: 537.893	Positive charged surface: 219.616	Negative charged surface: 307.463	Volume: 283.75
Hydrophobic surface: 402.117	Hydrophilic surface: 135.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00356453
ASINEX-ZINC04616723