MMsINC Database Search


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MMsINC code: MMs03922031

Type: Neutral
Formula: C₆H₁₃NO₁₁S₂

SMILES:

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

InChI:

InChI=1/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/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)=11.5154 kcal/mol

Physical Properties
Molecular Weight: 339.298 g/mol	logS: 0.85192	SlogP: -5.1256	Reactive groups: 0

Topological Properties
Globularity: 0.23834	Sterimol/B1: 2.923	Sterimol/B2: 3.71109	Sterimol/B3: 4.14677
Sterimol/B4: 7.91227	Sterimol/L: 11.0059

Surface and Volume Properties
Accessible surface: 464.412	Positive charged surface: 259.766	Negative charged surface: 204.646	Volume: 221.125
Hydrophobic surface: 88.3708	Hydrophilic surface: 376.0412

Pharmacophoric Properties
Hydrogen bond donors: 10	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03922032
SIAL-ZINC04545941