MMsINC Database Search


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MMsINC code: MMs03263215

Type: Ionized
Formula: C₈H₁₀NO₆S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.698 kcal/mol

Physical Properties
Molecular Weight: 248.235 g/mol	logS: -0.23654	SlogP: -0.25358	Reactive groups: 0

Topological Properties
Globularity: 0.0953541	Sterimol/B1: 2.564	Sterimol/B2: 2.61861	Sterimol/B3: 3.46925
Sterimol/B4: 6.36973	Sterimol/L: 11.2841

Surface and Volume Properties
Accessible surface: 394.274	Positive charged surface: 218.838	Negative charged surface: 175.435	Volume: 191.125
Hydrophobic surface: 184.277	Hydrophilic surface: 209.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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:

Parent related molecule:

MMs03263214
PUBCHEM-ZINC05419344