MMsINC Database Search


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MMsINC code: MMs03444211

Type: Neutral
Formula: C₈H₁₆O₅S

SMILES:

S(CC)C1OC(C(O)CO)C(O)C1O

InChI:

InChI=1/C8H16O5S/c1-2-14-8-6(12)5(11)7(13-8)4(10)3-9/h4-12H,2-3H2,1H3/t4-,5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2458 kcal/mol

Physical Properties
Molecular Weight: 224.277 g/mol	logS: -0.27168	SlogP: -1.4606	Reactive groups: 0

Topological Properties
Globularity: 0.104704	Sterimol/B1: 3.00304	Sterimol/B2: 3.2482	Sterimol/B3: 3.99236
Sterimol/B4: 5.40032	Sterimol/L: 12.1276

Surface and Volume Properties
Accessible surface: 425.117	Positive charged surface: 313.105	Negative charged surface: 112.012	Volume: 200
Hydrophobic surface: 203.711	Hydrophilic surface: 221.406

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.