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MMsINC code: MMs01534143

Type: Tautomer
Formula: C₁₁H₁₃NO₃S

SMILES:

S(CC(=O)N(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C11H13NO3S/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2541 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.44226	SlogP: 1.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0138849	Sterimol/B1: 2.37644	Sterimol/B2: 2.51861	Sterimol/B3: 3.68165
Sterimol/B4: 5.72626	Sterimol/L: 13.6722

Surface and Volume Properties
Accessible surface: 446.699	Positive charged surface: 300.546	Negative charged surface: 146.153	Volume: 220
Hydrophobic surface: 303.628	Hydrophilic surface: 143.071

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

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:

MMs01534142
ENAMINE-ZINC04206333