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MMsINC code: MMs03209825

Type: Neutral
Formula: C₅H₈N₂O₄S

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)/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9172 kcal/mol

Physical Properties
Molecular Weight: 192.195 g/mol	logS: -0.60558	SlogP: -0.5118	Reactive groups: 0

Topological Properties
Globularity: 0.173862	Sterimol/B1: 2.62933	Sterimol/B2: 2.84259	Sterimol/B3: 3.73347
Sterimol/B4: 5.72977	Sterimol/L: 10.2934

Surface and Volume Properties
Accessible surface: 337.633	Positive charged surface: 196.173	Negative charged surface: 141.46	Volume: 148
Hydrophobic surface: 164.747	Hydrophilic surface: 172.886

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03209826
PUBCHEM-ZINC05134853