MMsINC Database Search


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MMsINC code: MMs03357930

Type: Neutral
Formula: C₁₃H₁₇NO₇S

SMILES:

S(OCC(NC(OCc1ccccc1)=O)C(OC)=O)(=O)(=O)C

InChI:

InChI=1/C13H17NO7S/c1-19-12(15)11(9-21-22(2,17)18)14-13(16)20-8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1766 kcal/mol

Physical Properties
Molecular Weight: 331.345 g/mol	logS: -2.38173	SlogP: 0.697	Reactive groups: 0

Topological Properties
Globularity: 0.0679553	Sterimol/B1: 2.29672	Sterimol/B2: 3.66506	Sterimol/B3: 3.85071
Sterimol/B4: 8.23497	Sterimol/L: 16.7507

Surface and Volume Properties
Accessible surface: 578.437	Positive charged surface: 341.592	Negative charged surface: 236.846	Volume: 285.625
Hydrophobic surface: 411.754	Hydrophilic surface: 166.683

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