MMsINC Database Search


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MMsINC code: MMs03215385

Type: Ionized
Formula: C₈H₁₀NO₅S₂-

SMILES:

S(S(=O)(=O)[O-])Cc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C8H11NO5S2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/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)=-1.8808 kcal/mol

Physical Properties
Molecular Weight: 264.302 g/mol	logS: -1.25469	SlogP: 0.67142	Reactive groups: 0

Topological Properties
Globularity: 0.107281	Sterimol/B1: 2.55139	Sterimol/B2: 3.19266	Sterimol/B3: 3.28744
Sterimol/B4: 6.80969	Sterimol/L: 12.001

Surface and Volume Properties
Accessible surface: 408.193	Positive charged surface: 185.838	Negative charged surface: 222.355	Volume: 205.25
Hydrophobic surface: 155.293	Hydrophilic surface: 252.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs03215384
PUBCHEM-ZINC05159569