MMsINC Database Search


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

MMsINC code: MMs02177983

Type: Neutral
Formula: C₁₆H₁₂N₄O₅S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2c3c(cccc3[N+](=O)[O-])c(N)cc2)cc1

InChI:

InChI=1/C16H12N4O5S/c17-13-8-9-14(16-12(13)2-1-3-15(16)20(21)22)19-18-10-4-6-11(7-5-10)26(23,24)25/h1-9H,17H2,(H,23,24,25)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.394 kcal/mol

Physical Properties
Molecular Weight: 372.361 g/mol	logS: -5.71674	SlogP: 3.4266	Reactive groups: 0

Topological Properties
Globularity: 0.00888163	Sterimol/B1: 2.6843	Sterimol/B2: 2.93532	Sterimol/B3: 2.93799
Sterimol/B4: 7.15071	Sterimol/L: 16.7378

Surface and Volume Properties
Accessible surface: 556.695	Positive charged surface: 243.443	Negative charged surface: 302.41	Volume: 299.125
Hydrophobic surface: 329.714	Hydrophilic surface: 226.981

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02177984
MDPI-ZINC03844717