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MMsINC code: MMs03210722

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

SC(C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C12H15NO3S/c1-8(17)11(14)13-10(12(15)16)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.153 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.90399	SlogP: 1.11677	Reactive groups: 1

Topological Properties
Globularity: 0.138859	Sterimol/B1: 2.88246	Sterimol/B2: 3.67433	Sterimol/B3: 4.47171
Sterimol/B4: 6.88354	Sterimol/L: 11.9382

Surface and Volume Properties
Accessible surface: 472.775	Positive charged surface: 259.357	Negative charged surface: 213.418	Volume: 237.75
Hydrophobic surface: 292.584	Hydrophilic surface: 180.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03210723
PUBCHEM-ZINC05138722