MMsINC Database Search


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

MMsINC code: MMs01533378

Type: Neutral
Formula: C₁₀H₁₀N₃O₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)[O-])C(N)=N

InChI:

InChI=1/C10H11N3O3S/c11-10(12)17-5-8(14)13-7-3-1-6(2-4-7)9(15)16/h1-4H,5H2,(H3,11,12)(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.5049 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -3.34398	SlogP: -0.38473	Reactive groups: 0

Topological Properties
Globularity: 0.0364849	Sterimol/B1: 2.45387	Sterimol/B2: 2.79678	Sterimol/B3: 3.58043
Sterimol/B4: 5.34011	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 464.634	Positive charged surface: 235.612	Negative charged surface: 229.022	Volume: 219.25
Hydrophobic surface: 173.07	Hydrophilic surface: 291.564

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

MMs01533379
ENAMINE-ZINC04204647