MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02863863

Type: Ionized
Formula: C₆H₈O₄S-2

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])CC

InChI:

InChI=1/C6H10O4S/c1-2-11-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7609 kcal/mol

Physical Properties
Molecular Weight: 176.192 g/mol	logS: -1.30413	SlogP: -2.002	Reactive groups: 0

Topological Properties
Globularity: 0.11358	Sterimol/B1: 2.74727	Sterimol/B2: 3.25757	Sterimol/B3: 3.42323
Sterimol/B4: 5.02607	Sterimol/L: 10.6148

Surface and Volume Properties
Accessible surface: 349.231	Positive charged surface: 165.159	Negative charged surface: 184.071	Volume: 149.625
Hydrophobic surface: 131.174	Hydrophilic surface: 218.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02863862
PUBCHEM-ZINC02042969