MMsINC Database Search


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

ACROSORGANICS-ZINC04692840

MMsINC code: MMs00018492

Type: Neutral
Formula: C₄H₆O₄S

SMILES:

SC(CC(O)=O)C(O)=O

InChI:

InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.85094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.154 g/mol	logS: -0.4526	SlogP: -0.1559	Reactive groups: 1

Topological Properties
Globularity: 0.150951	Sterimol/B1: 2.56452	Sterimol/B2: 2.62918	Sterimol/B3: 3.31405
Sterimol/B4: 4.6804	Sterimol/L: 10.2574

Surface and Volume Properties
Accessible surface: 298.294	Positive charged surface: 155.172	Negative charged surface: 143.121	Volume: 117.375
Hydrophobic surface: 70.4105	Hydrophilic surface: 227.8835

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

MMs00018493
ACROSORGANICS-ZINC04692840