MMsINC Database Search


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MMsINC code: MMs02343147

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)C(C(OC)=O)c1ccccc1

InChI:

InChI=1/C13H17NO5S/c1-18-13(15)12(11-5-3-2-4-6-11)20(16,17)14-7-9-19-10-8-14/h2-6,12H,7-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.734 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -1.94213	SlogP: 0.6582	Reactive groups: 0

Topological Properties
Globularity: 0.129113	Sterimol/B1: 2.19358	Sterimol/B2: 3.19108	Sterimol/B3: 4.31348
Sterimol/B4: 7.46136	Sterimol/L: 13.7048

Surface and Volume Properties
Accessible surface: 489.665	Positive charged surface: 334.048	Negative charged surface: 155.617	Volume: 262.875
Hydrophobic surface: 407.47	Hydrophilic surface: 82.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.