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MMsINC code: MMs01291499

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NC(CCC(=O)N)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O5S/c1-8-2-4-9(5-3-8)20(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8767 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -2.05487	SlogP: -0.00798	Reactive groups: 0

Topological Properties
Globularity: 0.202413	Sterimol/B1: 2.75936	Sterimol/B2: 5.44833	Sterimol/B3: 5.48398
Sterimol/B4: 5.92112	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 499.958	Positive charged surface: 286.455	Negative charged surface: 213.503	Volume: 256.875
Hydrophobic surface: 233.581	Hydrophilic surface: 266.377

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01291500
ENAMINE-ZINC03155666