MMsINC Database Search


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

MMsINC code: MMs00290149

Type: Neutral
Formula: C₁₂H₁₃N₃O₅S

SMILES:

S(N=Nc1cc(ccc1)C(O)=O)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H13N3O5S/c1-7(16)13-10(12(19)20)6-21-15-14-9-4-2-3-8(5-9)11(17)18/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)(H,19,20)/b15-14+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4537 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -2.70279	SlogP: 1.706	Reactive groups: 0

Topological Properties
Globularity: 0.0743081	Sterimol/B1: 2.28558	Sterimol/B2: 2.82488	Sterimol/B3: 5.16712
Sterimol/B4: 7.6541	Sterimol/L: 15.8555

Surface and Volume Properties
Accessible surface: 550.675	Positive charged surface: 288.651	Negative charged surface: 262.024	Volume: 265.375
Hydrophobic surface: 321.496	Hydrophilic surface: 229.179

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00290150
ASINEX-ZINC03764910