MMsINC Database Search


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MMsINC code: MMs00139773

Type: Neutral
Formula: C₁₆H₁₅NO₅S

SMILES:

s1cccc1C(=O)NCC(OCc1cc(ccc1)C(OC)=O)=O

InChI:

InChI=1/C16H15NO5S/c1-21-16(20)12-5-2-4-11(8-12)10-22-14(18)9-17-15(19)13-6-3-7-23-13/h2-8H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2636 kcal/mol

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -3.89548	SlogP: 2.2743	Reactive groups: 1

Topological Properties
Globularity: 0.0347433	Sterimol/B1: 2.34503	Sterimol/B2: 3.59732	Sterimol/B3: 3.69243
Sterimol/B4: 6.90128	Sterimol/L: 20.6158

Surface and Volume Properties
Accessible surface: 609.387	Positive charged surface: 347.906	Negative charged surface: 261.481	Volume: 299.125
Hydrophobic surface: 469.551	Hydrophilic surface: 139.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.