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MMsINC code: MMs02414078

Type: Ionized
Formula: C₈H₁₅O₁₀S₃-

SMILES:

S(OC1C(O)C(O)C(OC1OC)CSS(=O)(=O)[O-])(=O)(=O)C

InChI:

InChI=1/C8H16O10S3/c1-16-8-7(18-20(2,11)12)6(10)5(9)4(17-8)3-19-21(13,14)15/h4-10H,3H2,1-2H3,(H,13,14,15)/p-1/t4-,5+,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0454 kcal/mol

Physical Properties
Molecular Weight: 367.396 g/mol	logS: -1.06191	SlogP: -2.3823	Reactive groups: 0

Topological Properties
Globularity: 0.127773	Sterimol/B1: 2.23493	Sterimol/B2: 3.39886	Sterimol/B3: 4.45209
Sterimol/B4: 6.99822	Sterimol/L: 15.1569

Surface and Volume Properties
Accessible surface: 489.717	Positive charged surface: 230.573	Negative charged surface: 259.144	Volume: 263.75
Hydrophobic surface: 212.047	Hydrophilic surface: 277.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02414077
NCID-ZINC04897052