MMsINC Database Search


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MMsINC code: MMs00255543

Type: Neutral
Formula: C₁₂H₁₃NO₅S

SMILES:

S(CC(NC(=O)c1ccccc1)C(O)=O)CC(O)=O

InChI:

InChI=1/C12H13NO5S/c14-10(15)7-19-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.477 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -2.51457	SlogP: 0.6874	Reactive groups: 0

Topological Properties
Globularity: 0.0776339	Sterimol/B1: 3.044	Sterimol/B2: 3.30667	Sterimol/B3: 3.71354
Sterimol/B4: 8.00163	Sterimol/L: 14.4475

Surface and Volume Properties
Accessible surface: 510.701	Positive charged surface: 281.104	Negative charged surface: 229.597	Volume: 247.125
Hydrophobic surface: 270.141	Hydrophilic surface: 240.56

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00255544
ASINEX-ZINC01641341