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MMsINC code: MMs03877274

Type: Neutral
Formula: C₁₄H₁₈N₂O₆S

SMILES:

S(C(C[N+](=O)[O-])c1ccc(OC)cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H18N2O6S/c1-9(17)15-12(14(18)19)8-23-13(7-16(20)21)10-3-5-11(22-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5617 kcal/mol

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -3.33718	SlogP: 1.431	Reactive groups: 1

Topological Properties
Globularity: 0.0920591	Sterimol/B1: 2.27921	Sterimol/B2: 4.08188	Sterimol/B3: 4.1421
Sterimol/B4: 8.73342	Sterimol/L: 15.8321

Surface and Volume Properties
Accessible surface: 583.559	Positive charged surface: 339.815	Negative charged surface: 243.744	Volume: 299.25
Hydrophobic surface: 350.061	Hydrophilic surface: 233.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03877275
PUBCHEM-ZINC06856990