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MMsINC code: MMs00573513

Type: Ionized
Formula: C₁₁H₁₂NO₄S₂-

SMILES:

S1CC(NC1c1ccc(S(=O)(=O)C)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO4S2/c1-18(15,16)8-4-2-7(3-5-8)10-12-9(6-17-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2139 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -2.54381	SlogP: -0.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0759351	Sterimol/B1: 2.38767	Sterimol/B2: 3.05478	Sterimol/B3: 4.67185
Sterimol/B4: 5.08103	Sterimol/L: 14.8346

Surface and Volume Properties
Accessible surface: 471.144	Positive charged surface: 213.635	Negative charged surface: 257.51	Volume: 237.125
Hydrophobic surface: 262.38	Hydrophilic surface: 208.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00573512
CHEMBLOCK-ZINC04721902