MMsINC Database Search


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MMsINC code: MMs03221144

Type: Ionized
Formula: C₃H₆NO₅S₂-

SMILES:

SCC(N)C(OS(=O)(=O)[O-])=O

InChI:

InChI=1/C3H7NO5S2/c4-2(1-10)3(5)9-11(6,7)8/h2,10H,1,4H2,(H,6,7,8)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.06292 kcal/mol

Physical Properties
Molecular Weight: 200.215 g/mol	logS: -0.88252	SlogP: -1.7531	Reactive groups: 1

Topological Properties
Globularity: 0.0903343	Sterimol/B1: 2.87097	Sterimol/B2: 3.01504	Sterimol/B3: 3.05768
Sterimol/B4: 4.6648	Sterimol/L: 10.547

Surface and Volume Properties
Accessible surface: 345.166	Positive charged surface: 134.608	Negative charged surface: 210.559	Volume: 138.25
Hydrophobic surface: 78.2626	Hydrophilic surface: 266.9034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03221143
PUBCHEM-ZINC05178957