MMsINC Database Search


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MMsINC code: MMs03430100

Type: Neutral
Formula: C₇H₁₄O₅S

SMILES:

SCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.521 kcal/mol

Physical Properties
Molecular Weight: 210.25 g/mol	logS: -0.28623	SlogP: -1.6298	Reactive groups: 1

Topological Properties
Globularity: 0.155206	Sterimol/B1: 2.07489	Sterimol/B2: 2.93117	Sterimol/B3: 3.24562
Sterimol/B4: 7.7528	Sterimol/L: 10.2224

Surface and Volume Properties
Accessible surface: 393.109	Positive charged surface: 295.816	Negative charged surface: 97.2938	Volume: 180.375
Hydrophobic surface: 215.021	Hydrophilic surface: 178.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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.