MMsINC Database Search


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MMsINC code: MMs00013654

Type: Neutral
Formula: C₈H₁₄O₄S₂

SMILES:

S(SCCCC(O)=O)CCCC(O)=O

InChI:

InChI=1/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3512 kcal/mol

Physical Properties
Molecular Weight: 238.328 g/mol	logS: -1.84528	SlogP: 2.0974	Reactive groups: 1

Topological Properties
Globularity: 0.0502312	Sterimol/B1: 3.01995	Sterimol/B2: 3.25919	Sterimol/B3: 3.48752
Sterimol/B4: 3.90446	Sterimol/L: 16.4936

Surface and Volume Properties
Accessible surface: 454.373	Positive charged surface: 273.083	Negative charged surface: 181.29	Volume: 209
Hydrophobic surface: 189.417	Hydrophilic surface: 264.956

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00013655
ACROSORGANICS-ZINC02504408