MMsINC Database Search


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MMsINC code: MMs03078817

Type: Neutral
Formula: C₆H₁₃NO₈S

SMILES:

S(O)(=O)(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/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)=20.332 kcal/mol

Physical Properties
Molecular Weight: 259.235 g/mol	logS: 1.32957	SlogP: -4.387	Reactive groups: 0

Topological Properties
Globularity: 0.221803	Sterimol/B1: 3.54393	Sterimol/B2: 4.20692	Sterimol/B3: 4.4888
Sterimol/B4: 4.60554	Sterimol/L: 11.9926

Surface and Volume Properties
Accessible surface: 407.325	Positive charged surface: 272.915	Negative charged surface: 134.41	Volume: 187.375
Hydrophobic surface: 109.365	Hydrophilic surface: 297.96

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03078818
PUBCHEM-ZINC03869696