MMsINC Database Search


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MMsINC code: MMs03519698

Type: Ionized
Formula: C₅H₇N₂O₃S-

SMILES:

S1CC(N(N=O)C1C)C(=O)[O-]

InChI:

InChI=1/C5H8N2O3S/c1-3-7(6-10)4(2-11-3)5(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8019 kcal/mol

Physical Properties
Molecular Weight: 175.188 g/mol	logS: -1.39578	SlogP: -0.8189	Reactive groups: 0

Topological Properties
Globularity: 0.246877	Sterimol/B1: 2.98062	Sterimol/B2: 3.76759	Sterimol/B3: 3.93177
Sterimol/B4: 4.42475	Sterimol/L: 9.64839

Surface and Volume Properties
Accessible surface: 321.4	Positive charged surface: 141.609	Negative charged surface: 179.791	Volume: 139.625
Hydrophobic surface: 183.977	Hydrophilic surface: 137.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03519697
PUBCHEM-ZINC06066789