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MMsINC code: MMs03210717

Type: Neutral
Formula: C₁₂H₁₃NO₄S

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)/t7-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6401 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -3.02401	SlogP: 0.5388	Reactive groups: 1

Topological Properties
Globularity: 0.146029	Sterimol/B1: 1.969	Sterimol/B2: 3.34774	Sterimol/B3: 4.25323
Sterimol/B4: 6.805	Sterimol/L: 13.4164

Surface and Volume Properties
Accessible surface: 450.54	Positive charged surface: 239.443	Negative charged surface: 211.096	Volume: 232.375
Hydrophobic surface: 228.238	Hydrophilic surface: 222.302

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03210718
PUBCHEM-ZINC05138719