MMsINC Database Search


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MMsINC code: MMs00482333

Type: Neutral
Formula: C₁₆H₂₃NO₅S

SMILES:

S(Cc1ccc(OC)cc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1014 kcal/mol

Physical Properties
Molecular Weight: 341.428 g/mol	logS: -3.62756	SlogP: 3.1727	Reactive groups: 0

Topological Properties
Globularity: 0.057367	Sterimol/B1: 2.47775	Sterimol/B2: 2.86421	Sterimol/B3: 4.75349
Sterimol/B4: 8.77734	Sterimol/L: 17.1192

Surface and Volume Properties
Accessible surface: 633.606	Positive charged surface: 426.534	Negative charged surface: 207.072	Volume: 324.25
Hydrophobic surface: 418.995	Hydrophilic surface: 214.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00482334
BACHEM-ZINC01576252