MMsINC Database Search


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

MMsINC code: MMs03263455

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(C)c(Nc2ccccc2C(O)=O)c1C

InChI:

InChI=1/C15H16N2O4S/c1-9-7-8-13(22(16,20)21)10(2)14(9)17-12-6-4-3-5-11(12)15(18)19/h3-8,17H,1-2H3,(H,18,19)(H2,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.769 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.52215	SlogP: 2.39264	Reactive groups: 0

Topological Properties
Globularity: 0.309494	Sterimol/B1: 2.06574	Sterimol/B2: 3.41562	Sterimol/B3: 5.39478
Sterimol/B4: 8.67266	Sterimol/L: 12.1087

Surface and Volume Properties
Accessible surface: 490.93	Positive charged surface: 283.916	Negative charged surface: 207.014	Volume: 276.25
Hydrophobic surface: 297.19	Hydrophilic surface: 193.74

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03263456
PUBCHEM-ZINC05419775