MMsINC Database Search


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MMsINC code: MMs03213641

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3106 kcal/mol

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

Topological Properties
Globularity: 0.286513	Sterimol/B1: 2.58118	Sterimol/B2: 2.65146	Sterimol/B3: 4.12764
Sterimol/B4: 5.65323	Sterimol/L: 9.66715

Surface and Volume Properties
Accessible surface: 327.174	Positive charged surface: 149.304	Negative charged surface: 177.87	Volume: 146
Hydrophobic surface: 173.567	Hydrophilic surface: 153.607

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:

MMs03213640
PUBCHEM-ZINC05157182