MMsINC Database Search


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

MMsINC code: MMs03264009

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N)ccc2N=Nc1ccc(N)cc1

InChI:

InChI=1/C16H14N4O3S/c17-10-1-3-11(4-2-10)19-20-16-8-7-15(18)13-6-5-12(9-14(13)16)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3359 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -4.64739	SlogP: 3.1006	Reactive groups: 0

Topological Properties
Globularity: 0.00790989	Sterimol/B1: 2.67707	Sterimol/B2: 2.92311	Sterimol/B3: 4.59851
Sterimol/B4: 7.44769	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 563.782	Positive charged surface: 284.113	Negative charged surface: 268.598	Volume: 292.75
Hydrophobic surface: 331.043	Hydrophilic surface: 232.739

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03264010
PUBCHEM-ZINC05420812