MMsINC Database Search


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

MMsINC code: MMs00356453

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C16H13N3O3S/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/h1-10,20H,(H2,17,21,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9654 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -5.02022	SlogP: 3.6082	Reactive groups: 0

Topological Properties
Globularity: 0.0160519	Sterimol/B1: 2.87397	Sterimol/B2: 2.99437	Sterimol/B3: 3.11042
Sterimol/B4: 7.09066	Sterimol/L: 16.6114

Surface and Volume Properties
Accessible surface: 549.147	Positive charged surface: 269.915	Negative charged surface: 268.16	Volume: 284.625
Hydrophobic surface: 380.239	Hydrophilic surface: 168.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00356454
ASINEX-ZINC04616723