MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03263214

Type: Neutral
Formula: C₈H₁₁NO₆S

SMILES:

S(Oc1c(CO)c(cnc1C)CO)(O)(=O)=O

InChI:

InChI=1/C8H11NO6S/c1-5-8(15-16(12,13)14)7(4-11)6(3-10)2-9-5/h2,10-11H,3-4H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2224 kcal/mol

Physical Properties
Molecular Weight: 249.243 g/mol	logS: -0.16502	SlogP: -0.47668	Reactive groups: 0

Topological Properties
Globularity: 0.101202	Sterimol/B1: 2.27809	Sterimol/B2: 2.80023	Sterimol/B3: 3.39319
Sterimol/B4: 6.96586	Sterimol/L: 11.5753

Surface and Volume Properties
Accessible surface: 395.108	Positive charged surface: 260.773	Negative charged surface: 134.335	Volume: 192.75
Hydrophobic surface: 178.869	Hydrophilic surface: 216.239

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs03263215
PUBCHEM-ZINC05419344