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MMsINC code: MMs03210718

Type: Ionized
Formula: C₁₂H₁₂NO₄S-

SMILES:

SC(C(=O)c1ccccc1)(C(=O)C(N)C)C(=O)[O-]

InChI:

InChI=1/C12H13NO4S/c1-7(13)9(14)12(18,11(16)17)10(15)8-5-3-2-4-6-8/h2-7,18H,13H2,1H3,(H,16,17)/p-1/t7-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1927 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.28446	SlogP: -0.7959	Reactive groups: 1

Topological Properties
Globularity: 0.114889	Sterimol/B1: 3.49681	Sterimol/B2: 3.91527	Sterimol/B3: 3.96629
Sterimol/B4: 4.11895	Sterimol/L: 13.7008

Surface and Volume Properties
Accessible surface: 446.71	Positive charged surface: 212.749	Negative charged surface: 233.96	Volume: 234.875
Hydrophobic surface: 241.65	Hydrophilic surface: 205.06

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

search links for this molecule:

Parent related molecule:

MMs03210717
PUBCHEM-ZINC05138719