MMsINC Database Search


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MMsINC code: MMs02322178

Type: Neutral
Formula: C₆H₈O₆S

SMILES:

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

InChI:

InChI=1/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0983 kcal/mol

Physical Properties
Molecular Weight: 208.19 g/mol	logS: -0.45186	SlogP: -0.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0895666	Sterimol/B1: 2.88104	Sterimol/B2: 3.10841	Sterimol/B3: 4.19465
Sterimol/B4: 4.65371	Sterimol/L: 11.8602

Surface and Volume Properties
Accessible surface: 371.626	Positive charged surface: 209.847	Negative charged surface: 161.779	Volume: 159.625
Hydrophobic surface: 79.4815	Hydrophilic surface: 292.1445

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02322179
NCID-ZINC01689746