MMsINC Database Search


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MMsINC code: MMs03404971

Type: Neutral
Formula: C₆H₁₂O₄S₂

SMILES:

SC1C(O)C(O)C(S)OC1CO

InChI:

InChI=1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9156 kcal/mol

Physical Properties
Molecular Weight: 212.29 g/mol	logS: -1.13205	SlogP: -1.3464	Reactive groups: 1

Topological Properties
Globularity: 0.171116	Sterimol/B1: 2.7556	Sterimol/B2: 4.00256	Sterimol/B3: 4.41604
Sterimol/B4: 4.7511	Sterimol/L: 10.3901

Surface and Volume Properties
Accessible surface: 370.15	Positive charged surface: 236.954	Negative charged surface: 133.196	Volume: 172
Hydrophobic surface: 145.837	Hydrophilic surface: 224.313

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.