MMsINC Database Search


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MMsINC code: MMs00287213

Type: Neutral
Formula: C₁₀H₁₁NO₄S₃

SMILES:

s1c2c(nc1SCC(O)CS(O)(=O)=O)cccc2

InChI:

InChI=1/C10H11NO4S3/c12-7(6-18(13,14)15)5-16-10-11-8-3-1-2-4-9(8)17-10/h1-4,7,12H,5-6H2,(H,13,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0643 kcal/mol

Physical Properties
Molecular Weight: 305.399 g/mol	logS: -3.51114	SlogP: 1.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0227422	Sterimol/B1: 3.17323	Sterimol/B2: 3.24683	Sterimol/B3: 3.57677
Sterimol/B4: 4.33387	Sterimol/L: 16.9517

Surface and Volume Properties
Accessible surface: 494.596	Positive charged surface: 227.808	Negative charged surface: 266.788	Volume: 239.25
Hydrophobic surface: 269.351	Hydrophilic surface: 225.245

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00287214
ASINEX-ZINC03156492