MMsINC Database Search


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

MMsINC code: MMs03209826

Type: Ionized
Formula: C₅H₇N₂O₄S-

SMILES:

S1CC(N(N=O)C1CO)C(=O)[O-]

InChI:

InChI=1/C5H8N2O4S/c8-1-4-7(6-11)3(2-12-4)5(9)10/h3-4,8H,1-2H2,(H,9,10)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3084 kcal/mol

Physical Properties
Molecular Weight: 191.187 g/mol	logS: -0.86603	SlogP: -1.8465	Reactive groups: 0

Topological Properties
Globularity: 0.253579	Sterimol/B1: 2.54917	Sterimol/B2: 2.77167	Sterimol/B3: 3.85204
Sterimol/B4: 5.77689	Sterimol/L: 9.42046

Surface and Volume Properties
Accessible surface: 327.793	Positive charged surface: 144.511	Negative charged surface: 183.282	Volume: 146.375
Hydrophobic surface: 167.588	Hydrophilic surface: 160.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs03209825
PUBCHEM-ZINC05134853