MMsINC Database Search


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MMsINC code: MMs03037670

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(=O)(=O)(C)C1C(N(CCO)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C13H15NO5S/c1-20(18,19)12-10(9-5-3-2-4-6-9)14(7-8-15)13(17)11(12)16/h2-6,10,12,15H,7-8H2,1H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2823 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -1.81384	SlogP: -0.36	Reactive groups: 0

Topological Properties
Globularity: 0.322341	Sterimol/B1: 2.44154	Sterimol/B2: 3.70094	Sterimol/B3: 4.33626
Sterimol/B4: 7.57374	Sterimol/L: 12.055

Surface and Volume Properties
Accessible surface: 477.616	Positive charged surface: 270.572	Negative charged surface: 207.044	Volume: 255.625
Hydrophobic surface: 313.688	Hydrophilic surface: 163.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.