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PUBCHEM-ZINC05134851

MMsINC code: MMs03209822

Type: Ionized
Formula: C₄H₅N₂O₃S-

SMILES:

S1CC(N(N=O)C1)C(=O)[O-]

InChI:

InChI=1/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1738 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.161 g/mol	logS: -0.89334	SlogP: -1.2074	Reactive groups: 0

Topological Properties
Globularity: 0.36563	Sterimol/B1: 2.57121	Sterimol/B2: 3.22666	Sterimol/B3: 3.99296
Sterimol/B4: 5.25833	Sterimol/L: 8.11779

Surface and Volume Properties
Accessible surface: 292.972	Positive charged surface: 120.29	Negative charged surface: 172.682	Volume: 121
Hydrophobic surface: 157.681	Hydrophilic surface: 135.291

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

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Parent related molecule:

MMs03209821
PUBCHEM-ZINC05134851