MMsINC Database Search


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MMsINC code: MMs03519697

Type: Neutral
Formula: C₅H₈N₂O₃S

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)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1617 kcal/mol

Physical Properties
Molecular Weight: 176.196 g/mol	logS: -1.13533	SlogP: 0.5158	Reactive groups: 0

Topological Properties
Globularity: 0.133224	Sterimol/B1: 3.02185	Sterimol/B2: 3.08464	Sterimol/B3: 4.16044
Sterimol/B4: 4.24121	Sterimol/L: 10.2628

Surface and Volume Properties
Accessible surface: 327.544	Positive charged surface: 175.302	Negative charged surface: 152.241	Volume: 142.75
Hydrophobic surface: 180.177	Hydrophilic surface: 147.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03519698
PUBCHEM-ZINC06066789