MMsINC Database Search


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MMsINC code: MMs03404803

Type: Neutral
Formula: C₆H₁₃NO₈S

SMILES:

S(OCC1OC(O)C(N)C(O)C1O)(O)(=O)=O

InChI:

InChI=1/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/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)=44.8107 kcal/mol

Physical Properties
Molecular Weight: 259.235 g/mol	logS: 0.8784	SlogP: -3.9936	Reactive groups: 0

Topological Properties
Globularity: 0.144924	Sterimol/B1: 3.06895	Sterimol/B2: 3.12633	Sterimol/B3: 3.59923
Sterimol/B4: 5.35682	Sterimol/L: 11.988

Surface and Volume Properties
Accessible surface: 416.034	Positive charged surface: 266.17	Negative charged surface: 149.864	Volume: 189
Hydrophobic surface: 102.276	Hydrophilic surface: 313.758

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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.