MMsINC Database Search


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MMsINC code: MMs02144461

Type: Neutral
Formula: C₁₂H₁₅NO₅S

SMILES:

S(=O)(=O)(C(C)C)CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H15NO5S/c1-8(2)19(17,18)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8473 kcal/mol

Physical Properties
Molecular Weight: 285.32 g/mol	logS: -2.32196	SlogP: 1.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0235395	Sterimol/B1: 3.01165	Sterimol/B2: 3.02716	Sterimol/B3: 3.37599
Sterimol/B4: 4.94695	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 501.103	Positive charged surface: 285.244	Negative charged surface: 215.859	Volume: 247.375
Hydrophobic surface: 269.285	Hydrophilic surface: 231.818

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

MMs02144462
MAYBRIDGE-ZINC00162604