MMsINC Database Search


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MMsINC code: MMs02825560

Type: Neutral
Formula: C₄H₆O₇S

SMILES:

S(O)(=O)(=O)C(CC(O)=O)C(O)=O

InChI:

InChI=1/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.2008 kcal/mol

Physical Properties
Molecular Weight: 198.151 g/mol	logS: 0.51531	SlogP: -1.7636	Reactive groups: 0

Topological Properties
Globularity: 0.194852	Sterimol/B1: 2.5735	Sterimol/B2: 2.64642	Sterimol/B3: 3.38941
Sterimol/B4: 4.91783	Sterimol/L: 10.2

Surface and Volume Properties
Accessible surface: 323.361	Positive charged surface: 165.216	Negative charged surface: 158.145	Volume: 132.125
Hydrophobic surface: 48.9225	Hydrophilic surface: 274.4385

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02825561
PUBCHEM-ZINC01850487