MMsINC Database Search


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

MMsINC code: MMs00129113

Type: Neutral
Formula: C₁₀H₉N₃O₃S

SMILES:

S(CC(OC)=O)c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C10H9N3O3S/c1-15-8(14)6-17-10-13-12-9(16-10)7-3-2-4-11-5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6225 kcal/mol

Physical Properties
Molecular Weight: 251.266 g/mol	logS: -4.12508	SlogP: 1.3967	Reactive groups: 1

Topological Properties
Globularity: 0.00578491	Sterimol/B1: 2.37548	Sterimol/B2: 2.37639	Sterimol/B3: 3.40122
Sterimol/B4: 3.83911	Sterimol/L: 17.4989

Surface and Volume Properties
Accessible surface: 461.793	Positive charged surface: 297.367	Negative charged surface: 164.426	Volume: 214.5
Hydrophobic surface: 296.763	Hydrophilic surface: 165.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.