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MMsINC code: MMs02978214

Type: Ionized
Formula: C₁₂H₁₃NO₆S₂-2

SMILES:

S(=O)(=O)(NC(C(=O)[O-])CSCC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H15NO6S2/c1-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-20-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4178 kcal/mol

Physical Properties
Molecular Weight: 331.369 g/mol	logS: -3.20124	SlogP: -2.12508	Reactive groups: 0

Topological Properties
Globularity: 0.101762	Sterimol/B1: 2.56884	Sterimol/B2: 3.76006	Sterimol/B3: 4.5681
Sterimol/B4: 6.17333	Sterimol/L: 16.298

Surface and Volume Properties
Accessible surface: 524.164	Positive charged surface: 224.987	Negative charged surface: 299.177	Volume: 270.625
Hydrophobic surface: 264.307	Hydrophilic surface: 259.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs02978213
PUBCHEM-ZINC03002645