MMsINC Database Search


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MMsINC code: MMs03878095

Type: Neutral
Formula: C₆H₁₂O₄S

SMILES:

SC1OC(CO)C(OC)C1O

InChI:

InChI=1/C6H12O4S/c1-9-5-3(2-7)10-6(11)4(5)8/h3-8,11H,2H2,1H3/t3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3494 kcal/mol

Physical Properties
Molecular Weight: 180.224 g/mol	logS: -0.48877	SlogP: -0.9907	Reactive groups: 1

Topological Properties
Globularity: 0.200243	Sterimol/B1: 2.23814	Sterimol/B2: 2.79384	Sterimol/B3: 3.29036
Sterimol/B4: 7.05991	Sterimol/L: 9.37982

Surface and Volume Properties
Accessible surface: 362.478	Positive charged surface: 272.66	Negative charged surface: 89.8179	Volume: 156.875
Hydrophobic surface: 213.687	Hydrophilic surface: 148.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.