MMsINC Database Search


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

MMsINC code: MMs01328583

Type: Neutral
Formula: C₁₇H₁₆N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2cc(OC)cc(OC)c2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O6S/c1-24-12-7-11(8-13(9-12)25-2)18-16(20)10-19-17(21)14-5-3-4-6-15(14)26(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.079 kcal/mol

Physical Properties
Molecular Weight: 376.389 g/mol	logS: -3.92366	SlogP: 1.487	Reactive groups: 0

Topological Properties
Globularity: 0.0661936	Sterimol/B1: 2.54528	Sterimol/B2: 4.06835	Sterimol/B3: 4.54902
Sterimol/B4: 7.53098	Sterimol/L: 17.9379

Surface and Volume Properties
Accessible surface: 603.586	Positive charged surface: 373.055	Negative charged surface: 230.531	Volume: 320.125
Hydrophobic surface: 440.997	Hydrophilic surface: 162.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.