MMsINC Database Search


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MMsINC code: MMs03874514

Type: Neutral
Formula: C₅H₁₀O₄S

SMILES:

SC1OC(CO)C(O)C1O

InChI:

InChI=1/C5H10O4S/c6-1-2-3(7)4(8)5(10)9-2/h2-8,10H,1H2/t2-,3+,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0072 kcal/mol

Physical Properties
Molecular Weight: 166.197 g/mol	logS: -0.14359	SlogP: -1.6448	Reactive groups: 1

Topological Properties
Globularity: 0.189177	Sterimol/B1: 2.71166	Sterimol/B2: 3.28909	Sterimol/B3: 4.10161
Sterimol/B4: 4.11272	Sterimol/L: 9.84304

Surface and Volume Properties
Accessible surface: 329.104	Positive charged surface: 230.883	Negative charged surface: 98.2204	Volume: 136.875
Hydrophobic surface: 143.46	Hydrophilic surface: 185.644

Pharmacophoric Properties
Hydrogen bond donors: 3	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.