MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03451228

Type: Neutral
Formula: C₁₅H₁₆N₂O₆S

SMILES:

S(=O)(=O)(c1cc(cc(O)c1O)CC(N)C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C15H16N2O6S/c16-9-1-3-10(4-2-9)24(22,23)13-7-8(5-11(17)15(20)21)6-12(18)14(13)19/h1-4,6-7,11,18-19H,5,16-17H2,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2188 kcal/mol

Physical Properties
Molecular Weight: 352.367 g/mol	logS: -2.06864	SlogP: 0.46717	Reactive groups: 0

Topological Properties
Globularity: 0.0708113	Sterimol/B1: 3.4651	Sterimol/B2: 4.4916	Sterimol/B3: 4.87797
Sterimol/B4: 5.01365	Sterimol/L: 16.4332

Surface and Volume Properties
Accessible surface: 555.292	Positive charged surface: 320.585	Negative charged surface: 234.707	Volume: 292.625
Hydrophobic surface: 225.06	Hydrophilic surface: 330.232

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: no related molecules available.